Accurate nonadiabatic dynamics

Guo, Hua; Yarkony, David R.

doi:10.1039/c6cp05553b

Title: Accurate nonadiabatic dynamics

Journal Article · Fri Jan 01 00:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c6cp05553b· OSTI ID:1535119

Guo, Hua ^[1]; Yarkony, David R. ^[2]

Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA
Department of Chemistry; Johns Hopkins University; Baltimore; USA

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs) together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces to obtain accurate solutions to problems in nonadiabatic dynamics.

Cite

Export

Save

Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-05ER15694; SC0015997

OSTI ID:: 1535119

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 18, Issue 38; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (171)

Studies of the Jahn-Teller effect .II. The dynamical problem Longuet-Higgins, Hugh Christopher; Öpik, U.; Lecorney Pryce, Maurice Henry Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 244, Issue 1236, p. 1-16 https://doi.org/10.1098/rspa.1958.0022	journal	February 1958
Intersection of potential energy surfaces in polyatomic molecules Herzberg, G.; Longuet-Higgins, H. C. Discussions of the Faraday Society, Vol. 35 https://doi.org/10.1039/df9633500077	journal	January 1963
An intersection seam between the ground state of ozone and an excited state of like symmetry ^a) Xantheas, S.; Elbert, S. T.; Ruedenberg, K. The Journal of Chemical Physics, Vol. 93, Issue 10 https://doi.org/10.1063/1.459379	journal	November 1990
The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections Bernardi, Fernando; De, Sushovan; Olivucci, Massimo Journal of the American Chemical Society, Vol. 112, Issue 5 https://doi.org/10.1021/ja00161a013	journal	February 1990
On the noncrossing rule in polyatomic systems: Determination of a seam of actual surface crossings relevant to the quenching of H ₂ ( B ¹ Σ ⁺ _u ) by helium Riad Manaa, M.; Yarkony, David R. The Journal of Chemical Physics, Vol. 93, Issue 6 https://doi.org/10.1063/1.458730	journal	September 1990
Potential energy surfaces near intersections Atchity, Gregory J.; Xantheas, Sotirios S.; Ruedenberg, Klaus The Journal of Chemical Physics, Vol. 95, Issue 3 https://doi.org/10.1063/1.461036	journal	August 1991
On the adiabatic to diabatic states transformation near intersections of conical intersections Yarkony, David R. The Journal of Chemical Physics, Vol. 112, Issue 5 https://doi.org/10.1063/1.480779	journal	February 2000
Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian Ragazos, Ioannis N.; Robb, Michael A.; Bernardi, Fernando Chemical Physics Letters, Vol. 197, Issue 3 https://doi.org/10.1016/0009-2614(92)85758-3	journal	September 1992
A direct method for the location of the lowest energy point on a potential surface crossing Bearpark, Michael J.; Robb, Michael A.; Bernhard Schlegel, H. Chemical Physics Letters, Vol. 223, Issue 3 https://doi.org/10.1016/0009-2614(94)00433-1	journal	June 1994
Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2) ^† Levine, Benjamin G.; Coe, Joshua D.; Martínez, Todd J. The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp0761618	journal	January 2008
New Algorithms for Optimizing and Linking Conical Intersection Points Sicilia, Fabrizio; Blancafort, Lluís; Bearpark, Michael J. Journal of Chemical Theory and Computation, Vol. 4, Issue 2 https://doi.org/10.1021/ct7002435	journal	January 2008
Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method Mori, Toshifumi; Martínez, Todd. J. Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300892t	journal	December 2012
Conical Intersections: Diabolical and Often Misunderstood Yarkony, David R. Accounts of Chemical Research, Vol. 31, Issue 8 https://doi.org/10.1021/ar970113w	journal	August 1998
Photodissociation Dynamics Schinke, Reinhard Cambridge University Press https://doi.org/10.1017/CBO9780511586453	book	January 2009
The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions Chu, Tian-Shu; Zhang, Yan; Han, Ke-Li International Reviews in Physical Chemistry, Vol. 25, Issue 1-2 https://doi.org/10.1080/01442350600677929	journal	January 2006
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 104, Issue 22 https://doi.org/10.1021/jp994174i	journal	June 2000
The multi-configurational time-dependent Hartree approach Meyer, H. -D.; Manthe, U.; Cederbaum, L. S. Chemical Physics Letters, Vol. 165, Issue 1 https://doi.org/10.1016/0009-2614(90)87014-I	journal	January 1990
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl Manthe, U.; Meyer, H. ‐D.; Cederbaum, L. S. The Journal of Chemical Physics, Vol. 97, Issue 5 https://doi.org/10.1063/1.463007	journal	September 1992
Quantum dynamics within the multiconfiguration time-dependent Hartree approximation Fang, Jian-Yun; Guo, Hua Journal of Molecular Structure: THEOCHEM, Vol. 341, Issue 1-3 https://doi.org/10.1016/0166-1280(95)04126-Q	journal	October 1995
Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems Worth, G. A.; Robb, M. A.; Lasorne, B. Molecular Physics, Vol. 106, Issue 16-18 https://doi.org/10.1080/00268970802172503	journal	August 2008
Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces Simah, David; Hartke, Bernd; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 111, Issue 10 https://doi.org/10.1063/1.479214	journal	September 1999
New ab initio potential energy surfaces for the F+H2 reaction Li, Guoliang; Werner, Hans-Joachim; Lique, François The Journal of Chemical Physics, Vol. 127, Issue 17 https://doi.org/10.1063/1.2778421	journal	November 2007
On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach Zhu, Xiaolei; Yarkony, David R. The Journal of Chemical Physics, Vol. 136, Issue 17 https://doi.org/10.1063/1.4704789	journal	May 2012
Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation Zhu, Xiaolei; Yarkony, David R. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4734315	journal	December 2012
Predicting forbidden and allowed cycloaddition reactions: potential surface topology and its rationalization Bernardi, Fernando; Olivucci, Massimo; Robb, Michael A. Accounts of Chemical Research, Vol. 23, Issue 12 https://doi.org/10.1021/ar00180a002	journal	December 1990
Potential energy surface crossings in organic photochemistry Bernardi, Fernando; Olivucci, Massimo; Robb, Michael A. Chemical Society Reviews, Vol. 25, Issue 5 https://doi.org/10.1039/cs9962500321	journal	January 1996
The role of conical intersections and excited state reaction paths in photochemical pericyclic reactions Bernardi, Fernando; Olivucci, Massimo; Robb, Michael A. Journal of Photochemistry and Photobiology A: Chemistry, Vol. 105, Issue 2-3 https://doi.org/10.1016/S1010-6030(96)04573-X	journal	May 1997
Chemical Reaction Dynamics Beyond the Born-Oppenheimer Approximation Butler, Laurie J. Annual Review of Physical Chemistry, Vol. 49, Issue 1 https://doi.org/10.1146/annurev.physchem.49.1.125	journal	October 1998
Conical Intersections and Organic Reaction Mechanisms Migani, Annapaola; Olivucci, Massimo Advanced Series in Physical Chemistry https://doi.org/10.1142/9789812565464_0006	book	July 2004
Photochemistry from first principles — advances and future prospects Quenneville, Jason; Ben-Nun, M.; Martı́nez, Todd J. Journal of Photochemistry and Photobiology A: Chemistry, Vol. 144, Issue 2-3 https://doi.org/10.1016/S1010-6030(01)00452-X	journal	November 2001
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning Virshup, Aaron M.; Levine, Benjamin G.; Martínez, Todd J. Theoretical Chemistry Accounts, Vol. 133, Issue 7 https://doi.org/10.1007/s00214-014-1506-5	journal	June 2014
Isomerization Through Conical Intersections Levine, Benjamin G.; Martínez, Todd J. Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104612	journal	May 2007
Nonadiabatic Events and Conical Intersections Matsika, Spiridoula; Krause, Pascal Annual Review of Physical Chemistry, Vol. 62, Issue 1 https://doi.org/10.1146/annurev-physchem-032210-103450	journal	May 2011
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics Domcke, Wolfgang; Yarkony, David R. Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032210-103522	journal	May 2012
The Multi-Mode Vibronic-Coupling Approach Köppel, Horst; Domcke, Wolfgang; Cederbaum, Lorenz S. Advanced Series in Physical Chemistry https://doi.org/10.1142/9789812565464_0007	book	July 2004
BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection Worth, Graham A.; Cederbaum, Lorenz S. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094335	journal	June 2004
Nonadiabatic Quantum Chemistry—Past, Present, and Future Yarkony, David R. Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001299	journal	November 2011
Non-adiabaticity: the importance of conical intersections Zhu, Xiaolei; Yarkony, David R. Molecular Physics, Vol. 114, Issue 13 https://doi.org/10.1080/00268976.2016.1170218	journal	May 2016
Non-Born−Oppenheimer Molecular Dynamics Jasper, Ahren W.; Nangia, Shikha; Zhu, Chaoyuan Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040206v	journal	February 2006
Perspective: Nonadiabatic dynamics theory Tully, John C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757762	journal	December 2012
Conditions for the definition of a strictly diabatic electronic basis for molecular systems Mead, C. Alden; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 77, Issue 12 https://doi.org/10.1063/1.443853	journal	December 1982
On the Construction of Property Based Diabatizations: Diabolical Singular Points Zhu, Xiaolei; Yarkony, David R. The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b07705	journal	October 2015
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene Dallos, Michal; Lischka, Hans; Shepard, Ron The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668631	journal	April 2004
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism Lischka, Hans; Dallos, Michal; Szalay, Péter G. The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668615	journal	April 2004
Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data Zhu, Xiaolei; Yarkony, David R. The Journal of Chemical Physics, Vol. 140, Issue 2 https://doi.org/10.1063/1.4857335	journal	January 2014
An improved quasi-diabatic representation of the 1, 2, 3 ¹ A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates Zhu, Xiaolei; Malbon, Christopher L.; Yarkony, David R. The Journal of Chemical Physics, Vol. 144, Issue 12 https://doi.org/10.1063/1.4944091	journal	March 2016
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths Deskevich, Michael P.; Nesbitt, David J.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1667468	journal	April 2004
A generalised 17-state vibronic-coupling Hamiltonian model for ethylene Jornet-Somoza, Joaquim; Lasorne, Benjamin; Robb, Michael A. The Journal of Chemical Physics, Vol. 137, Issue 8 https://doi.org/10.1063/1.4745861	journal	August 2012
A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol Ramesh, Sai G.; Domcke, Wolfgang Faraday Discussions, Vol. 163 https://doi.org/10.1039/c3fd00006k	journal	January 2013
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei Mead, C. Alden; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 70, Issue 5 https://doi.org/10.1063/1.437734	journal	March 1979
Recent Advances in Quantum Dynamics of Bimolecular Reactions Zhang, Dong H.; Guo, Hua Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112016	journal	May 2016
Diabatic and Adiabatic Representations for Atomic Collision Problems Smith, Felix T. Physical Review, Vol. 179, Issue 1 https://doi.org/10.1103/PhysRev.179.111	journal	March 1969
Adiabatic and diabatic representations for atom-diatom collisions: Treatment of the three-dimensional case Baer, Michael Chemical Physics, Vol. 15, Issue 1 https://doi.org/10.1016/0301-0104(76)89006-4	journal	June 1976
MCSCF study of the avoided curve crossing of the two lowest ¹ Σ ⁺ states of LiF Werner, Hans‐Joachim; Meyer, Wilfried The Journal of Chemical Physics, Vol. 74, Issue 10 https://doi.org/10.1063/1.440893	journal	May 1981
Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J. The Journal of Chemical Physics, Vol. 129, Issue 24 https://doi.org/10.1063/1.3042233	journal	December 2008
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications Hoyer, Chad E.; Parker, Kelsey; Gagliardi, Laura The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4948728	journal	May 2016
First principles determination of the NH ₂ /ND ₂ (Ã,X̃) branching ratios for photodissociation of NH ₃ /ND ₃ via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces Ma, Jianyi; Zhu, Xiaolei; Guo, Hua The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4753425	journal	December 2012
Nonadiabatic Photodissociation of the Hydroxymethyl Radical from the 2 ² A State. Surface Hopping Simulations Based on a Full Nine-Dimensional Representation of the 1,2,3 ² A Potential Energy Surfaces Coupled by Conical Intersections Malbon, Christopher L.; Yarkony, David R. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00758	journal	February 2015
The symmetry groups of non-rigid molecules Longuet-Higgins, H. C. Molecular Physics, Vol. 6, Issue 5 https://doi.org/10.1080/00268976300100501	journal	June 1963
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings Godsi, Oded; Collins, Michael A.; Peskin, Uri The Journal of Chemical Physics, Vol. 132, Issue 12 https://doi.org/10.1063/1.3364817	journal	March 2010
Growing multiconfigurational potential energy surfaces with applications to X+H2 (X=C,N,O) reactions Netzloff, Heather M.; Collins, Michael A.; Gordon, Mark S. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2185641	journal	April 2006
Molecular potential-energy surfaces for chemical reaction dynamics Collins, Michael A. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 108, Issue 6 https://doi.org/10.1007/s00214-002-0383-5	journal	December 2002
Permutationally invariant potential energy surfaces in high dimensionality Braams, Bastiaan J.; Bowman, Joel M. International Reviews in Physical Chemistry, Vol. 28, Issue 4 https://doi.org/10.1080/01442350903234923	journal	October 2009
Automated construction of potential energy surfaces Majumder, Moumita; Ndengue, Steve Alexandre; Dawes, Richard Molecular Physics, Vol. 114, Issue 1 https://doi.org/10.1080/00268976.2015.1096974	journal	September 2015
Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach Jiang, Bin; Li, Jun; Guo, Hua International Reviews in Physical Chemistry, Vol. 35, Issue 3 https://doi.org/10.1080/0144235X.2016.1200347	journal	July 2016
Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities Zhu, Xiaolei; Yarkony, David R. The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4939765	journal	January 2016
Energies and Derivative Couplings in the Vicinity of a Conical Intersection Using Degenerate Perturbation Theory and Analytic Gradient Techniques. 1 Yarkony, David R. The Journal of Physical Chemistry A, Vol. 101, Issue 23 https://doi.org/10.1021/jp970137k	journal	June 1997
Quantal Phase Factors Accompanying Adiabatic Changes Berry, M. V. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 392, Issue 1802 https://doi.org/10.1098/rspa.1984.0023	journal	March 1984
Evolution of quantum system in order domain of Chebyshev operator Chen, Rongqing; Guo, Hua The Journal of Chemical Physics, Vol. 105, Issue 9 https://doi.org/10.1063/1.472228	journal	September 1996
A time-independent theory of photodissociation based on polynomial propagation Guo, Hua The Journal of Chemical Physics, Vol. 108, Issue 6 https://doi.org/10.1063/1.475629	journal	February 1998
Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics Yuan, Kaijun; Dixon, Richard N.; Yang, Xueming Accounts of Chemical Research, Vol. 44, Issue 5 https://doi.org/10.1021/ar100153g	journal	May 2011
Dissociation dynamics of H ₂ O(D ₂ O) following photoexcitation at the Lyman‐α wavelength (121.6 nm) Mordaunt, D. H.; Ashfold, M. N. R.; Dixon, R. N. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466880	journal	May 1994
Chemical "Double Slits": Dynamical Interference of Photodissociation Pathways in Water Dixon, R. N. Science, Vol. 285, Issue 5431 https://doi.org/10.1126/science.285.5431.1249	journal	August 1999
Photodissociation of H2O at 121.6 nm: A state-to-state dynamical picture Harich, Steven A.; Hwang, Dennis W. H.; Yang, Xuefeng The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1322059	journal	December 2000
Photodissociation of D2O at 121.6 nm: A state-to-state dynamical picture Harich, Steven A.; Yang, Xuefeng; Hwang, Dennis W. H. The Journal of Chemical Physics, Vol. 114, Issue 18 https://doi.org/10.1063/1.1364683	journal	May 2001
Extremely Rotationally Excited OH from Water (HOD) Photodissociation through Conical Intersection Harich, Steven A.; Yang, Xuefeng; Yang, Xueming Physical Review Letters, Vol. 87, Issue 25 https://doi.org/10.1103/PhysRevLett.87.253201	journal	November 2001
Photodissociation dynamics of H ₂ O: Effect of unstable resonances on the B̃1A1 electronic state Cheng, Yuan; Yuan, Kaijun; Cheng, Lina The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3554213	journal	February 2011
Photodissociation dynamics of D ₂ O via the B̃(A11) electronic state Cheng, Yuan; Cheng, Lina; Guo, Qing The Journal of Chemical Physics, Vol. 134, Issue 10 https://doi.org/10.1063/1.3555589	journal	March 2011
The role of inter-state Renner-Teller coupling in the dissociation of triatomic molecules: A time-dependent approach Dixon, R. N. Molecular Physics, Vol. 54, Issue 2 https://doi.org/10.1080/00268978500100271	journal	February 1985
Photodissociation dynamics of water in the second absorption band. I. Rotational state distributions of OH( ² Σ) and OH( ² Π) Weide, K.; Schinke, R. The Journal of Chemical Physics, Vol. 87, Issue 8 https://doi.org/10.1063/1.452824	journal	October 1987
Photodissociation dynamics of water in the second absorption band. II. A b i n i t i o calculation of the absorption spectra for H ₂ O and D ₂ O and dynamical interpretation of ‘‘diffuse vibrational’’ structures Weide, Klaus; Schinke, Reinhard The Journal of Chemical Physics, Vol. 90, Issue 12 https://doi.org/10.1063/1.456680	journal	June 1989
Photodissociation of water. I. Electronic structure calculations for the excited states van Harrevelt, Rob; van Hemert, Marc C. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481153	journal	April 2000
Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the B̃ band van Harrevelt, Rob; van Hemert, Marc C. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481154	journal	April 2000
Communication: State-to-state differential cross sections for H ₂ O(B̃) photodissociation Jiang, Bin; Xie, Daiqian; Guo, Hua The Journal of Chemical Physics, Vol. 134, Issue 23 https://doi.org/10.1063/1.3604567	journal	June 2011
State-to-state photodissociation dynamics of triatomic molecules: H ₂ O in the B band Jiang, Bin; Xie, Daiqian; Guo, Hua The Journal of Chemical Physics, Vol. 136, Issue 3 https://doi.org/10.1063/1.3676725	journal	January 2012
Full-Dimensional Quantum Dynamics of Vibrational Mediated Photodissociation of HOD in Its B Band Zhou, Linsen; Xie, Daiqian The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b05029	journal	August 2015
State-to-State Photodissociation Dynamics of H ₂ O in the B-band: Competition between Two Coexisting Nonadiabatic Pathways Zhou, Linsen; Jiang, Bin; Xie, Daiqian The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp310546g	journal	December 2012
Λ‐doublet and spin‐doublet population distributions in the products of photofragmentation via coupled electronic channels: H ₂ O( B ̃ ¹ A ₁ )→H+OH( X ² Π) Dixon, Richard N. The Journal of Chemical Physics, Vol. 102, Issue 1 https://doi.org/10.1063/1.469403	journal	January 1995
Clarification of the electronic asymmetry in Π‐state Λ doublets with some implications for molecular collisions Alexander, Millard H.; Dagdigian, Paul J. The Journal of Chemical Physics, Vol. 80, Issue 9 https://doi.org/10.1063/1.447263	journal	May 1984
Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B -band photodissociation of H ₂ O Zhou, Linsen; Xie, Daiqian; Guo, Hua The Journal of Chemical Physics, Vol. 142, Issue 12 https://doi.org/10.1063/1.4915536	journal	March 2015
Photofragment excitation spectroscopy of the formyl (HCO/DCO) radical: Linewidths and predissociation rates of the A ̃( A ‘) state Loison, Jean‐Christophe; Kable, Scott H.; Houston, Paul L. The Journal of Chemical Physics, Vol. 94, Issue 3 https://doi.org/10.1063/1.459953	journal	February 1991
CO product distributions from the visible photodissociation of HCO Neyer, D. W.; Kable, S. H.; Loison, J‐C. The Journal of Chemical Physics, Vol. 97, Issue 12 https://doi.org/10.1063/1.463330	journal	December 1992
Quantum dynamics of Renner–Teller vibronic coupling: The predissociation of HCO Goldfield, Evelyn M.; Gray, Stephen K.; Harding, Lawrence B. The Journal of Chemical Physics, Vol. 99, Issue 8 https://doi.org/10.1063/1.465933	journal	October 1993
Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃ ² A′ − Ã ² A ^″ Renner–Teller coupling Loettgers, Andrea; Untch, Agathe; Keller, Hans-Martin The Journal of Chemical Physics, Vol. 106, Issue 8 https://doi.org/10.1063/1.473979	journal	February 1997
A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states Ndengué, Steve Alexandre; Dawes, Richard; Guo, Hua The Journal of Chemical Physics, Vol. 144, Issue 24 https://doi.org/10.1063/1.4954374	journal	June 2016
The direct ultraviolet absorption spectrum of the A'~A2" .rarw. ~X'A1 transition of jet-cooled ammonia Vaida, Veronica; Hess, W.; Roebber, J. L. The Journal of Physical Chemistry, Vol. 88, Issue 16 https://doi.org/10.1021/j150660a006	journal	August 1984
Ab initio study of the photodissociation of ammonia Runau, Ralf; Peyerimhoff, Sigrid D.; Buenker, Robert J. Journal of Molecular Spectroscopy, Vol. 68, Issue 2 https://doi.org/10.1016/0022-2852(77)90440-4	journal	November 1977
Dissociation of NH ₃ to NH ₂ +H McCarthy, M. I.; Rosmus, P.; Werner, H. ‐J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452417	journal	June 1987
Exploring molecular complexity: Conical intersections and NH3 photodissociation Yarkony, David R. The Journal of Chemical Physics, Vol. 121, Issue 2 https://doi.org/10.1063/1.1772351	journal	July 2004
Rovibronic absorption analysis of the A ̃ ← X ̃ transition of ammonia Ziegler, L. D. The Journal of Chemical Physics, Vol. 82, Issue 2 https://doi.org/10.1063/1.448542	journal	January 1985
Dissociation dynamics of NH ₃ (Ã ¹ A″2). Experiment and theory Ashfold, Michael N. R.; Bennett, Clive L.; Dixon, Richard N. Faraday Discuss. Chem. Soc., Vol. 82, Issue 0 https://doi.org/10.1039/DC9868200163	journal	January 1986
The ultraviolet absorption spectrum of the A ̃ ¹ A ‘ ₂ ← X ̃ ¹ A ₁ transition of jet‐cooled ammonia Vaida, V.; McCarthy, M. I.; Engelking, P. C. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452415	journal	June 1987
Microwave detected, microwave‐optical double resonance of NH ₃ , NH ₂ D, NHD ₂ , and ND ₃ . II. Predissociation dynamics of the Ã state Henck, Steven A.; Mason, Martin A.; Yan, Wen‐Bin The Journal of Chemical Physics, Vol. 102, Issue 12 https://doi.org/10.1063/1.469526	journal	March 1995
Vibronic structure and photodissociation dynamics of the Ã state of jet-cooled ammonia Bach, Andreas; Hutchison, J. Matthew; Holiday, Robert J. The Journal of Chemical Physics, Vol. 116, Issue 21 https://doi.org/10.1063/1.1471908	journal	June 2002
State selective photodissociation dynamics of A ̃ state ammonia. I Biesner, J.; Schnieder, L.; Schmeer, J. The Journal of Chemical Physics, Vol. 88, Issue 6 https://doi.org/10.1063/1.453910	journal	March 1988
State selective photodissociation dynamics of A ̃ state ammonia. II Biesner, J.; Schnieder, L.; Ahlers, G. The Journal of Chemical Physics, Vol. 91, Issue 5 https://doi.org/10.1063/1.457644	journal	September 1989
Photodissociation of ammonia at 193.3 nm: Rovibrational state distribution of the NH ₂ ( A ̃ ² A ₁ ) fragment Woodbridge, Eric L.; Ashfold, Michael N. R.; Leone, Stephen R. The Journal of Chemical Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.460653	journal	March 1991
Photodissociation dynamics of A ̃ state ammonia molecules. I. State dependent μ‐ v correlations in the NH ₂ (ND ₂ ) products Mordaunt, David H.; Ashfold, Michael N. R.; Dixon, Richard N. The Journal of Chemical Physics, Vol. 104, Issue 17 https://doi.org/10.1063/1.471367	journal	May 1996
Photodissociation dynamics of A ̃ state ammonia molecules. II. The isotopic dependence for partially and fully deuterated isotopomers Mordaunt, David H.; Dixon, Richard N.; Ashfold, Michael N. R. The Journal of Chemical Physics, Vol. 104, Issue 17 https://doi.org/10.1063/1.471368	journal	May 1996
Photofragmentation of ammonia at 193.3 nm: Bimodal rotational distributions and vibrational excitation of NH2(Ã) Loomis, Richard A.; Reid, Jonathan P.; Leone, Stephen R. The Journal of Chemical Physics, Vol. 112, Issue 2 https://doi.org/10.1063/1.480677	journal	January 2000
Photodissociation of vibrationally excited ammonia: Rotational excitation in the NH2 product Bach, Andreas; Hutchison, J. Matthew; Holiday, Robert J. The Journal of Chemical Physics, Vol. 118, Issue 15 https://doi.org/10.1063/1.1561619	journal	April 2003
Competition between Adiabatic and Nonadiabatic Pathways in the Photodissociation of Vibrationally Excited Ammonia ^† Bach, Andreas; Hutchison, J. Matthew; Holiday, Robert J. The Journal of Physical Chemistry A, Vol. 107, Issue 49 https://doi.org/10.1021/jp027396g	journal	December 2003
Vibrationally mediated photodissociation of ammonia: The influence of N–H stretching vibrations on passage through conical intersections Hause, Michael L.; Yoon, Y. Heidi; Crim, F. Fleming The Journal of Chemical Physics, Vol. 125, Issue 17 https://doi.org/10.1063/1.2363192	journal	November 2006
Time-resolved velocity map ion imaging study of NH3 photodissociation Wells, Kym L.; Perriam, Gareth; Stavros, Vasilios G. The Journal of Chemical Physics, Vol. 130, Issue 7 https://doi.org/10.1063/1.3072763	journal	February 2009
Observation of ultrafast NH3 (Ã) state relaxation dynamics using a combination of time-resolved photoelectron spectroscopy and photoproduct detection Evans, Nicholas L.; Yu, Hui; Roberts, Gareth M. Physical Chemistry Chemical Physics, Vol. 14, Issue 30 https://doi.org/10.1039/c2cp40178a	journal	January 2012
Timescales for adiabatic photodissociation dynamics from the Ã state of ammonia Chatterley, Adam S.; Roberts, Gareth M.; Stavros, Vasilios G. The Journal of Chemical Physics, Vol. 139, Issue 3 https://doi.org/10.1063/1.4811672	journal	July 2013
A velocity map imaging study of the photodissociation of the Ã state of ammonia Rodríguez, Javier D.; González, Marta G.; Rubio-Lago, Luis Phys. Chem. Chem. Phys., Vol. 16, Issue 2 https://doi.org/10.1039/C3CP53523A	journal	January 2014
Theoretical A ¹ A ‘ ₂ – X ¹ A ₁ absorption and emission spectrum of ammonia Rosmus, P.; Botschwina, P.; Werner, H. ‐J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452416	journal	June 1987
The stretching vibrations of ammonia in its Ã 1A″2 excited state Dixon, R. N. Chemical Physics Letters, Vol. 147, Issue 4 https://doi.org/10.1016/0009-2614(88)80252-5	journal	June 1988
The influence of parent rotation on the dissociation dynamics of the Ã ¹ A ″ ₂ state of ammonia Dixon, R. N. Molecular Physics, Vol. 68, Issue 2 https://doi.org/10.1080/00268978900102131	journal	October 1989
The predissociation dynamics of ammonia: A theoretical study Seideman, Tamar The Journal of Chemical Physics, Vol. 103, Issue 24 https://doi.org/10.1063/1.469839	journal	December 1995
Photodissociation dynamics of Ã state ammonia molecules III. A three-dimensional time-dependent calculation using ab initio potential energy surfaces Dixon, Richard N. Molecular Physics, Vol. 88, Issue 4 https://doi.org/10.1080/00268979609484484	journal	July 1996
Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam Nangia, Shikha; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 124, Issue 12 https://doi.org/10.1063/1.2168447	journal	March 2006
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia Li, Zhen Hua; Valero, Rosendo; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 118, Issue 1 https://doi.org/10.1007/s00214-006-0237-7	journal	March 2007
Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra Lai, Wenzhen; Lin, Shi Ying; Xie, Daiqian The Journal of Chemical Physics, Vol. 129, Issue 15 https://doi.org/10.1063/1.2996357	journal	October 2008
Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories Bonhommeau, David; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 129, Issue 1 https://doi.org/10.1063/1.2943213	journal	July 2008
Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes Bonhommeau, David; Valero, Rosendo; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 130, Issue 23 https://doi.org/10.1063/1.3132222	journal	June 2009
Nonadiabatic Dynamics of Ã -State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study ^† Lai, Wenzhen; Lin, Shi Ying; Xie, Daiqian The Journal of Physical Chemistry A, Vol. 114, Issue 9 https://doi.org/10.1021/jp908688a	journal	March 2010
A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method Giri, Kousik; Chapman, Emma; Sanz, Cristina Sanz The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3614038	journal	July 2011
Computational determination of the Ã state absorption spectrum of NH ₃ and of ND ₃ using a new quasi-diabatic representation of the X̃ and Ã states and full six-dimensional quantum dynamics Zhu, Xiaolei; Ma, JianYi; Yarkony, David R. The Journal of Chemical Physics, Vol. 136, Issue 23 https://doi.org/10.1063/1.4725496	journal	June 2012
Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH ₃ and ND ₃ on Coupled Ab Initio Potential Energy Surfaces: Absorption Spectra and NH ₂ (Ã ² A ₁ )/NH ₂ (X̃ ² B ₁ ) Branching Ratios Ma, Jianyi; Xie, Changjian; Zhu, Xiaolei The Journal of Physical Chemistry A, Vol. 118, Issue 51 https://doi.org/10.1021/jp5057122	journal	July 2014
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A -Band Xie, Changjian; Ma, Jianyi; Zhu, Xiaolei The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz500227d	journal	March 2014
Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band Xie, Changjian; Zhu, Xiaolei; Ma, Jianyi The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4913633	journal	March 2015
H atom elimination from the πσ∗ state in the photodissociation of phenol Tseng, Chien-Ming; Lee, Yuan T.; Ni, Chi-Kung The Journal of Chemical Physics, Vol. 121, Issue 6 https://doi.org/10.1063/1.1781153	journal	January 2004
The Role of * Excited States in the Photodissociation of Heteroaromatic Molecules Ashfold, M. N. R. Science, Vol. 312, Issue 5780 https://doi.org/10.1126/science.1125436	journal	June 2006
High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of phenol Nix, Michael G. D.; Devine, Adam L.; Cronin, Bríd The Journal of Chemical Physics, Vol. 125, Issue 13 https://doi.org/10.1063/1.2353818	journal	October 2006
Photodissociation Dynamics of Phenol ^† Tseng, Chien-Ming; Lee, Yuan T.; Lin, Ming-Fu The Journal of Physical Chemistry A, Vol. 111, Issue 38 https://doi.org/10.1021/jp073282z	journal	September 2007
Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol Ashfold, M. N. R.; Devine, A. L.; Dixon, R. N. Proceedings of the National Academy of Sciences, Vol. 105, Issue 35 https://doi.org/10.1073/pnas.0800463105	journal	July 2008
Dynamics at conical intersections: The influence of O–H stretching vibrations on the photodissociation of phenol Hause, Michael L.; Heidi Yoon, Y.; Case, Amanda S. The Journal of Chemical Physics, Vol. 128, Issue 10 https://doi.org/10.1063/1.2831512	journal	March 2008
Direct versus Indirect H Atom Elimination from Photoexcited Phenol Molecules Iqbal, Azhar; Pegg, Lara-Jane; Stavros, Vasilios G. The Journal of Physical Chemistry A, Vol. 112, Issue 39 https://doi.org/10.1021/jp802155b	journal	October 2008
High Resolution Photofragment Translational Spectroscopy Studies of the Ultraviolet Photolysis of Phenol- d ₅ King, Graeme A.; Oliver, Thomas A. A.; Nix, Michael G. D. The Journal of Physical Chemistry A, Vol. 113, Issue 28 https://doi.org/10.1021/jp9031404	journal	July 2009
Exploring the Time-Scales of H-Atom Detachment from Photoexcited Phenol- h ₆ and Phenol- d ₅ : Statistical vs Nonstatistical Decay Iqbal, Azhar; Cheung, Michelle S. Y.; Nix, Michael G. D. The Journal of Physical Chemistry A, Vol. 113, Issue 29 https://doi.org/10.1021/jp9031223	journal	July 2009
Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho -substitution effect Pino, G. A.; Oldani, A. N.; Marceca, E. The Journal of Chemical Physics, Vol. 133, Issue 12 https://doi.org/10.1063/1.3480396	journal	September 2010
Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol Roberts, Gareth M.; Chatterley, Adam S.; Young, Jamie D. The Journal of Physical Chemistry Letters, Vol. 3, Issue 3 https://doi.org/10.1021/jz2016318	journal	January 2012
Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia ^† Sobolewski, Andrzej L.; Domcke, Wolfgang The Journal of Physical Chemistry A, Vol. 105, Issue 40 https://doi.org/10.1021/jp011260l	journal	October 2001
Time-dependent quantum wave-packet description of the π1σ* photochemistry of phenol Lan, Zhenggang; Domcke, Wolfgang; Vallet, Valérie The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1906218	journal	June 2005
Optimal control of ultrafast cis - trans photoisomerization of retinal in rhodopsin via a conical intersection Abe, Mayumi; Ohtsuki, Yukiyoshi; Fujimura, Yuichi The Journal of Chemical Physics, Vol. 123, Issue 14 https://doi.org/10.1063/1.2034488	journal	October 2005
Observation of geometric phase effect induced photodissociation dynamics in phenol Nix, M. G. D.; Devine, A. L.; Dixon, R. N. Chemical Physics Letters, Vol. 463, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.08.085	journal	October 2008
Ab initio characterization of the conical intersections involved in the photochemistry of phenol Vieuxmaire, Olivier P. J.; Lan, Zhenggang; Sobolewski, Andrzej L. The Journal of Chemical Physics, Vol. 129, Issue 22 https://doi.org/10.1063/1.3028049	journal	December 2008
Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols Dixon, Richard N.; Oliver, Thomas A. A.; Ashfold, Michael N. R. The Journal of Chemical Physics, Vol. 134, Issue 19 https://doi.org/10.1063/1.3585609	journal	May 2011
Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the ¹ πσ* State An, Heesun; Baeck, Kyoung Koo The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp208117p	journal	November 2011
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol Xu, Xuefei; Yang, Ke R.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400447f	journal	July 2013
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling Xu, Xuefei; Zheng, Jingjing; Yang, Ke R. Journal of the American Chemical Society, Vol. 136, Issue 46 https://doi.org/10.1021/ja509016a	journal	November 2014
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol Zhu, Xiaolei; Yarkony, David R. The Journal of Chemical Physics, Vol. 144, Issue 2 https://doi.org/10.1063/1.4938236	journal	January 2016
Nonadiabatic Tunneling in Photodissociation of Phenol Xie, Changjian; Ma, Jianyi; Zhu, Xiaolei Journal of the American Chemical Society, Vol. 138, Issue 25 https://doi.org/10.1021/jacs.6b03288	journal	June 2016
The 2750-Å electronic band system of phenol Bist, H. D.; Brand, J. C. D.; Williams, D. R. Journal of Molecular Spectroscopy, Vol. 21, Issue 1-4 https://doi.org/10.1016/0022-2852(66)90123-8	journal	January 1966
The 2750-Å band system of phenol Bist, H. D.; Brand, J. C. D.; Williams, D. R. Journal of Molecular Spectroscopy, Vol. 24, Issue 1-4 https://doi.org/10.1016/0022-2852(67)90105-1	journal	January 1967
A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol Lorentzon, Johan; Malmqvist, Per-�ke; F�lscher, Markus Theoretica Chimica Acta, Vol. 91, Issue 1-2 https://doi.org/10.1007/BF01113865	journal	April 1995
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance Fatehi, Shervin; Alguire, Ethan; Shao, Yihan The Journal of Chemical Physics, Vol. 135, Issue 23 https://doi.org/10.1063/1.3665031	journal	December 2011
Geometric phase effects and wave packet dynamics on intersecting potential energy surfaces Schön, Jörg; Köppel, Horst The Journal of Chemical Physics, Vol. 103, Issue 21 https://doi.org/10.1063/1.469988	journal	December 1995
Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction Juanes-Marcos, J. C. Science, Vol. 309, Issue 5738 https://doi.org/10.1126/science.1114890	journal	August 2005
Investigation of geometric phase effects in photodissociation dynamics at a conical intersection Bouakline, Foudhil Chemical Physics, Vol. 442 https://doi.org/10.1016/j.chemphys.2014.02.010	journal	October 2014
Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection Mead, C. Alden The Journal of Chemical Physics, Vol. 72, Issue 6 https://doi.org/10.1063/1.439600	journal	March 1980
Geometric Phase Effects in Chemical Reaction Dynamics and Molecular Spectra Kendrick, Brian K. The Journal of Physical Chemistry A, Vol. 107, Issue 35 https://doi.org/10.1021/jp021865x	journal	September 2003
Geometric phase effects in the H+H2 reaction: Quantum wave-packet calculations of integral and differential cross sections Juanes-Marcos, Juan Carlos; Althorpe, Stuart C. The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1924411	journal	May 2005
Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies Bouakline, Foudhil; Althorpe, Stuart C.; Peláez Ruiz, Daniel The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2897920	journal	March 2008
The geometric phase controls ultracold chemistry Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8918	journal	July 2015
Geometric Phase Appears in the Ultracold Hydrogen Exchange Reaction Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N. Physical Review Letters, Vol. 115, Issue 15 https://doi.org/10.1103/PhysRevLett.115.153201	journal	October 2015
Prediction of the effect of the geometric phase on product rotational state distributions and integral cross sections Wu, Yi-Shuen Mark; Kuppermann, Aron Chemical Physics Letters, Vol. 201, Issue 1-4 https://doi.org/10.1016/0009-2614(93)85053-Q	journal	January 1993
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method Burghardt, I.; Meyer, H. -D.; Cederbaum, L. S. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479574	journal	August 1999

Similar Records

High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Journal Article · Tue Aug 10 00:00:00 EDT 2021 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1535119

Guan, Yafu; Xie, Changjian; Yarkony, David R.; +1 more

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Journal Article · Fri Oct 18 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1535119

Zhang, Linyao; Truhlar, Donald G.; Sun, Shaozeng

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 2²A(3s) Rydberg state: A four-dimensional quantum study

Journal Article · Mon Jun 12 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1535119

Xie, Changjian; Malbon, Christopher; Yarkony, David R.; +1 more

Related Subjects

Chemistry
Physics

Title: Accurate nonadiabatic dynamics

Citation Formats

References (171)

Similar Records

Related Subjects