Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

Xie, Changjian; Kendrick, Brian K.; Yarkony, David R.; Guo, Hua

doi:10.1021/acs.jctc.7b00124

Title: Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

Authors:

Xie, Changjian; Kendrick, Brian K.; Yarkony, David R.;

Publication Date:: Thu Apr 06 00:00:00 EDT 2017

Research Org.:: Univ. of New Mexico, Albuquerque, NM (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1349949

Alternate Identifier(s):: OSTI ID: 1361506; OSTI ID: 1414100

Report Number(s):: LA-UR-17-20533
Journal ID: ISSN 1549-9618

Grant/Contract Number:: SC0015997; 20170221ER; AC52-06NA25396; CHE-1361121

Resource Type:: Published Article

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Name: Journal of Chemical Theory and Computation Journal Volume: 13 Journal Issue: 5; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Inorganic and Physical Chemistry

Citation Formats


                    Xie, Changjian, Kendrick, Brian K., Yarkony, David R., and Guo, Hua. Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jctc.7b00124.

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                    Xie, Changjian, Kendrick, Brian K., Yarkony, David R., & Guo, Hua. Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections.  United States.  https://doi.org/10.1021/acs.jctc.7b00124

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                    Xie, Changjian, Kendrick, Brian K., Yarkony, David R., and Guo, Hua. Thu .  
"Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections".  United States.  https://doi.org/10.1021/acs.jctc.7b00124.

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@article{osti_1349949,

  title        = {Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections},

  author       = {Xie, Changjian and Kendrick, Brian K. and Yarkony, David R. and Guo, Hua},

  abstractNote = {},

  doi          = {10.1021/acs.jctc.7b00124},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 5,

  volume       = 13,

  place        = {United States},

  year         = {Thu Apr 06 00:00:00 EDT 2017},

  month        = {Thu Apr 06 00:00:00 EDT 2017}

}

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Works referenced in this record:

Quantum Mechanical Study of Optical Emission Spectra of Rydberg-Excited $H_{3}$ and Its Isotopomers
journal, October 1998

Mahapatra, Susanta; Köppel, Horst
Physical Review Letters, Vol. 81, Issue 15
DOI: 10.1103/PhysRevLett.81.3116

Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method
journal, January 1997

Varandas, A. J. C.; Yu, H. G.
Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 5
DOI: 10.1039/a605777b

On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X ₃ Jahn–Teller systems
journal, March 1985

Thompson, Todd C.; Truhlar, Donald G.; Mead, C. Alden
The Journal of Chemical Physics, Vol. 82, Issue 5
DOI: 10.1063/1.448333

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
journal, January 2016

Zhu, Xiaolei; Yarkony, David R.
The Journal of Chemical Physics, Vol. 144, Issue 2
DOI: 10.1063/1.4938236

The Role of * Excited States in the Photodissociation of Heteroaromatic Molecules
journal, June 2006

Ashfold, M. N. R.
Science, Vol. 312, Issue 5780
DOI: 10.1126/science.1125436

Nonadiabatic Theory for Diatomic Molecules and Its Application to the Hydrogen Molecule
journal, July 1963

Kołos, W.; Wolniewicz, L.
Reviews of Modern Physics, Vol. 35, Issue 3
DOI: 10.1103/RevModPhys.35.473

Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
book, July 2004

Domcke, Wolfgang; Yarkony, David R.; Köppel, Horst
Advanced Series in Physical Chemistry, Vol. 15
DOI: 10.1142/5406

Investigation of geometric phase effects in photodissociation dynamics at a conical intersection
journal, October 2014

Bouakline, Foudhil
Chemical Physics, Vol. 442
DOI: 10.1016/j.chemphys.2014.02.010

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
journal, May 2012

Domcke, Wolfgang; Yarkony, David R.
Annual Review of Physical Chemistry, Vol. 63, Issue 1
DOI: 10.1146/annurev-physchem-032210-103522

The geometric phase in two electronic level systems
journal, September 1994

Koizumi, Hiroyasu; Sugano, Satoru
The Journal of Chemical Physics, Vol. 101, Issue 6
DOI: 10.1063/1.467412

Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia ^†
journal, October 2001

Sobolewski, Andrzej L.; Domcke, Wolfgang
The Journal of Physical Chemistry A, Vol. 105, Issue 40
DOI: 10.1021/jp011260l

Topological phase in molecular bound states: Application to the E ⊗ e system
journal, September 1987

Zwanziger, Josef W.; Grant, Edward R.
The Journal of Chemical Physics, Vol. 87, Issue 5
DOI: 10.1063/1.453083

Non-Born−Oppenheimer Molecular Dynamics
journal, February 2006

Jasper, Ahren W.; Nangia, Shikha; Zhu, Chaoyuan
Accounts of Chemical Research, Vol. 39, Issue 2
DOI: 10.1021/ar040206v

Isomerization Through Conical Intersections
journal, May 2007

Levine, Benjamin G.; Martínez, Todd J.
Annual Review of Physical Chemistry, Vol. 58, Issue 1
DOI: 10.1146/annurev.physchem.57.032905.104612

Quantum reactive scattering calculations for the D+H2→HD+H reaction
journal, June 2003

Kendrick, Brian K.
The Journal of Chemical Physics, Vol. 118, Issue 23
DOI: 10.1063/1.1573183

Perspective: Nonadiabatic dynamics theory
journal, December 2012

Tully, John C.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4757762

Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection
journal, March 1980

Mead, C. Alden
The Journal of Chemical Physics, Vol. 72, Issue 6
DOI: 10.1063/1.439600

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol
journal, January 2012

Roberts, Gareth M.; Chatterley, Adam S.; Young, Jamie D.
The Journal of Physical Chemistry Letters, Vol. 3, Issue 3
DOI: 10.1021/jz2016318

A study of conical intersection effects on scattering processes: The validity of adiabatic single‐surface approximations within a quasi‐Jahn–Teller model
journal, November 1996

Baer, Roi; Charutz, David M.; Kosloff, Ronnie
The Journal of Chemical Physics, Vol. 105, Issue 20
DOI: 10.1063/1.472748

Geometric phase effects in the H+D2→HD+D reaction
journal, April 2000

Kendrick, Brian K.
The Journal of Chemical Physics, Vol. 112, Issue 13
DOI: 10.1063/1.481143

Diabatic and Adiabatic Representations for Atomic Collision Problems
journal, March 1969

Smith, Felix T.
Physical Review, Vol. 179, Issue 1
DOI: 10.1103/PhysRev.179.111

Time-dependent quantum wave-packet description of the π1σ* photochemistry of phenol
journal, June 2005

Lan, Zhenggang; Domcke, Wolfgang; Vallet, Valérie
The Journal of Chemical Physics, Vol. 122, Issue 22
DOI: 10.1063/1.1906218

Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols
journal, May 2011

Dixon, Richard N.; Oliver, Thomas A. A.; Ashfold, Michael N. R.
The Journal of Chemical Physics, Vol. 134, Issue 19
DOI: 10.1063/1.3585609

Geometric phase effects and wave packet dynamics on intersecting potential energy surfaces
journal, December 1995

Schön, Jörg; Köppel, Horst
The Journal of Chemical Physics, Vol. 103, Issue 21
DOI: 10.1063/1.469988

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
journal, December 1982

Mead, C. Alden; Truhlar, Donald G.
The Journal of Chemical Physics, Vol. 77, Issue 12
DOI: 10.1063/1.443853

On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system
journal, January 2000

Varandas, A. J. C.; Xu, Z. R.
Chemical Physics Letters, Vol. 316, Issue 3-4
DOI: 10.1016/S0009-2614(99)01275-0

Geometric phase effects in H+O ₂ scattering. I. Surface function solutions in the presence of a conical intersection
journal, May 1996

Kendrick, Brian; Pack, Russell T.
The Journal of Chemical Physics, Vol. 104, Issue 19
DOI: 10.1063/1.471460

Nonadiabatic Events and Conical Intersections
journal, May 2011

Matsika, Spiridoula; Krause, Pascal
Annual Review of Physical Chemistry, Vol. 62, Issue 1
DOI: 10.1146/annurev-physchem-032210-103450

Geometric phase effects in H+O ₂ scattering. II. Recombination resonances and state‐to‐state transition probabilities at thermal energies
journal, May 1996

Kendrick, Brian; Pack, Russell T.
The Journal of Chemical Physics, Vol. 104, Issue 19
DOI: 10.1063/1.471461

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
journal, January 2015

Reimers, Jeffrey R.; McKemmish, Laura K.; McKenzie, Ross H.
Physical Chemistry Chemical Physics, Vol. 17, Issue 38
DOI: 10.1039/C5CP02238J

Inclusion of the geometric phase in quantum reactive scattering calculations: A variational formulation
journal, August 1994

Wu, Xudong; Wyatt, Robert E.; D’Mello, Michael
The Journal of Chemical Physics, Vol. 101, Issue 4
DOI: 10.1063/1.467608

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
journal, March 1979

Mead, C. Alden; Truhlar, Donald G.
The Journal of Chemical Physics, Vol. 70, Issue 5
DOI: 10.1063/1.437734

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces
journal, September 2017

Xie, Changjian; Guo, Hua
Chemical Physics Letters, Vol. 683
DOI: 10.1016/j.cplett.2017.02.026

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
journal, March 2016

Zhu, Xiaolei; Malbon, Christopher L.; Yarkony, David R.
The Journal of Chemical Physics, Vol. 144, Issue 12
DOI: 10.1063/1.4944091

The Crossing of Potential Surfaces.
journal, January 1937

Teller, E.
The Journal of Physical Chemistry, Vol. 41, Issue 1
DOI: 10.1021/j150379a010

Unambiguous Proof for Berry's Phase in the Sodium Trimer: Analysis of the Transition $A^{2} E^{''} \leftarrow X^{2} E^{'}$
journal, November 1998

von Busch, H.; Dev, Vas; Eckel, H. -A.
Physical Review Letters, Vol. 81, Issue 21
DOI: 10.1103/PhysRevLett.81.4584

Nonadiabatic Quantum Chemistry—Past, Present, and Future
journal, November 2011

Yarkony, David R.
Chemical Reviews, Vol. 112, Issue 1
DOI: 10.1021/cr2001299

Numerical study of the geometric phase in the H+H2 reaction
journal, March 1990

Lepetit, B.; Kuppermann, A.
Chemical Physics Letters, Vol. 166, Issue 5-6
DOI: 10.1016/0009-2614(90)87154-J

The geometric phase controls ultracold chemistry
journal, July 2015

Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms8918

Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling model
journal, December 2013

Joubert-Doriol, Loïc; Ryabinkin, Ilya G.; Izmaylov, Artur F.
The Journal of Chemical Physics, Vol. 139, Issue 23
DOI: 10.1063/1.4844095

Geometric phase effects in the H+H2 reaction: Quantum wave-packet calculations of integral and differential cross sections
journal, May 2005

Juanes-Marcos, Juan Carlos; Althorpe, Stuart C.
The Journal of Chemical Physics, Vol. 122, Issue 20
DOI: 10.1063/1.1924411

Zur Quantentheorie der Molekeln
journal, January 1927

Born, M.; Oppenheimer, R.
Annalen der Physik, Vol. 389, Issue 20
DOI: 10.1002/andp.19273892002

When do we need to account for the geometric phase in excited state dynamics?
journal, June 2014

Ryabinkin, Ilya G.; Joubert-Doriol, Loïc; Izmaylov, Artur F.
The Journal of Chemical Physics, Vol. 140, Issue 21
DOI: 10.1063/1.4881147

Berry’s geometrical phase and the sequence of states in the Jahn-Teller effect
journal, February 1987

Ham, Frank S.
Physical Review Letters, Vol. 58, Issue 7
DOI: 10.1103/PhysRevLett.58.725

Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction
journal, August 2005

Juanes-Marcos, J. C.
Science, Vol. 309, Issue 5738
DOI: 10.1126/science.1114890

Quantal Phase Factors Accompanying Adiabatic Changes
journal, March 1984

Berry, M. V.
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 392, Issue 1802
DOI: 10.1098/rspa.1984.0023

Adiabatic and diabatic representations for atom-diatom collisions: Treatment of the three-dimensional case
journal, June 1976

Baer, Michael
Chemical Physics, Vol. 15, Issue 1
DOI: 10.1016/0301-0104(76)89006-4

Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies
journal, March 2008

Bouakline, Foudhil; Althorpe, Stuart C.; Peláez Ruiz, Daniel
The Journal of Chemical Physics, Vol. 128, Issue 12
DOI: 10.1063/1.2897920

BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
journal, June 2004

Worth, Graham A.; Cederbaum, Lorenz S.
Annual Review of Physical Chemistry, Vol. 55, Issue 1
DOI: 10.1146/annurev.physchem.55.091602.094335

Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
book, January 2007

Köuppel, H.; Domcke, W.; Cederbaum, L. S.
Advances in Chemical Physics
DOI: 10.1002/9780470142813.ch2

Nonadiabatic Tunneling in Photodissociation of Phenol
journal, June 2016

Xie, Changjian; Ma, Jianyi; Zhu, Xiaolei
Journal of the American Chemical Society, Vol. 138, Issue 25
DOI: 10.1021/jacs.6b03288

Geometric Phase Appears in the Ultracold Hydrogen Exchange Reaction
journal, October 2015

Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.
Physical Review Letters, Vol. 115, Issue 15
DOI: 10.1103/PhysRevLett.115.153201

General explanation of geometric phase effects in reactive systems: Unwinding the nuclear wave function using simple topology
journal, February 2006

Althorpe, Stuart C.
The Journal of Chemical Physics, Vol. 124, Issue 8
DOI: 10.1063/1.2161220

Anomalous symmetries of the rovibrational states of HO ₂ : Consequences of a conical intersection
journal, September 1995

Barclay, V. J.; Dateo, Christopher E.; Hamilton, I. P.
The Journal of Chemical Physics, Vol. 103, Issue 9
DOI: 10.1063/1.470039

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
journal, November 2014

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.
Journal of the American Chemical Society, Vol. 136, Issue 46
DOI: 10.1021/ja509016a

Beyond Born-Oppenheimer
book, January 2006

Baer, Michael
John Wiley & Sons, Inc.
DOI: 10.1002/0471780081

Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra
journal, January 2005

Babikov, Dmitri; Kendrick, Brian K.; Zhang, Peng
The Journal of Chemical Physics, Vol. 122, Issue 4
DOI: 10.1063/1.1824905

Intersection of potential energy surfaces in polyatomic molecules
journal, January 1963

Herzberg, G.; Longuet-Higgins, H. C.
Discussions of the Faraday Society, Vol. 35
DOI: 10.1039/df9633500077

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Title: Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

Citation Formats

Quantum Mechanical Study of Optical Emission Spectra of Rydberg-Excited H 3 and Its Isotopomers journal, October 1998

Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method journal, January 1997

On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X 3 Jahn–Teller systems journal, March 1985

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Conical Intersections: Electronic Structure, Dynamics and Spectroscopy book, July 2004

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Topological phase in molecular bound states: Application to the E ⊗ e system journal, September 1987

Non-Born−Oppenheimer Molecular Dynamics journal, February 2006

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A study of conical intersection effects on scattering processes: The validity of adiabatic single‐surface approximations within a quasi‐Jahn–Teller model journal, November 1996

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Diabatic and Adiabatic Representations for Atomic Collision Problems journal, March 1969

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Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal, December 1982

On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system journal, January 2000

Geometric phase effects in H+O 2 scattering. I. Surface function solutions in the presence of a conical intersection journal, May 1996

Nonadiabatic Events and Conical Intersections journal, May 2011

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Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections journal, January 2015

Inclusion of the geometric phase in quantum reactive scattering calculations: A variational formulation journal, August 1994

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei journal, March 1979

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces journal, September 2017

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 journal, March 2016

The Crossing of Potential Surfaces. journal, January 1937

Unambiguous Proof for Berry's Phase in the Sodium Trimer: Analysis of the Transition A 2 E ′ ′ ← X 2 E ′ journal, November 1998

Nonadiabatic Quantum Chemistry—Past, Present, and Future journal, November 2011

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The geometric phase controls ultracold chemistry journal, July 2015

Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling model journal, December 2013

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Berry’s geometrical phase and the sequence of states in the Jahn-Teller effect journal, February 1987

Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction journal, August 2005

Quantal Phase Factors Accompanying Adiabatic Changes journal, March 1984

Adiabatic and diabatic representations for atom-diatom collisions: Treatment of the three-dimensional case journal, June 1976

Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies journal, March 2008

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Anomalous symmetries of the rovibrational states of HO 2 : Consequences of a conical intersection journal, September 1995

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Beyond Born-Oppenheimer book, January 2006

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Intersection of potential energy surfaces in polyatomic molecules journal, January 1963

Quantum Mechanical Study of Optical Emission Spectra of Rydberg-Excited $H_{3}$ and Its Isotopomers
journal, October 1998

Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method
journal, January 1997

On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X ₃ Jahn–Teller systems
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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
journal, January 2016

The Role of * Excited States in the Photodissociation of Heteroaromatic Molecules
journal, June 2006

Nonadiabatic Theory for Diatomic Molecules and Its Application to the Hydrogen Molecule
journal, July 1963

Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
book, July 2004

Investigation of geometric phase effects in photodissociation dynamics at a conical intersection
journal, October 2014

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
journal, May 2012

The geometric phase in two electronic level systems
journal, September 1994

Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia ^†
journal, October 2001

Topological phase in molecular bound states: Application to the E ⊗ e system
journal, September 1987

Non-Born−Oppenheimer Molecular Dynamics
journal, February 2006

Isomerization Through Conical Intersections
journal, May 2007

Quantum reactive scattering calculations for the D+H2→HD+H reaction
journal, June 2003

Perspective: Nonadiabatic dynamics theory
journal, December 2012

Superposition of reactive and nonreactive scattering amplitudes in the presence of a conical intersection
journal, March 1980

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol
journal, January 2012

A study of conical intersection effects on scattering processes: The validity of adiabatic single‐surface approximations within a quasi‐Jahn–Teller model
journal, November 1996

Geometric phase effects in the H+D2→HD+D reaction
journal, April 2000

Diabatic and Adiabatic Representations for Atomic Collision Problems
journal, March 1969

Time-dependent quantum wave-packet description of the π1σ* photochemistry of phenol
journal, June 2005

Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols
journal, May 2011

Geometric phase effects and wave packet dynamics on intersecting potential energy surfaces
journal, December 1995

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
journal, December 1982

On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system
journal, January 2000

Geometric phase effects in H+O ₂ scattering. I. Surface function solutions in the presence of a conical intersection
journal, May 1996

Nonadiabatic Events and Conical Intersections
journal, May 2011

Geometric phase effects in H+O ₂ scattering. II. Recombination resonances and state‐to‐state transition probabilities at thermal energies
journal, May 1996

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
journal, January 2015

Inclusion of the geometric phase in quantum reactive scattering calculations: A variational formulation
journal, August 1994

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
journal, March 1979

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces
journal, September 2017

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
journal, March 2016

The Crossing of Potential Surfaces.
journal, January 1937

Unambiguous Proof for Berry's Phase in the Sodium Trimer: Analysis of the Transition $A^{2} E^{''} \leftarrow X^{2} E^{'}$
journal, November 1998

Nonadiabatic Quantum Chemistry—Past, Present, and Future
journal, November 2011

Numerical study of the geometric phase in the H+H2 reaction
journal, March 1990

The geometric phase controls ultracold chemistry
journal, July 2015

Geometric phase effects in low-energy dynamics near conical intersections: A study of the multidimensional linear vibronic coupling model
journal, December 2013

Geometric phase effects in the H+H2 reaction: Quantum wave-packet calculations of integral and differential cross sections
journal, May 2005

Zur Quantentheorie der Molekeln
journal, January 1927

When do we need to account for the geometric phase in excited state dynamics?
journal, June 2014

Berry’s geometrical phase and the sequence of states in the Jahn-Teller effect
journal, February 1987

Theoretical Study of Geometric Phase Effects in the Hydrogen-Exchange Reaction
journal, August 2005

Quantal Phase Factors Accompanying Adiabatic Changes
journal, March 1984

Adiabatic and diabatic representations for atom-diatom collisions: Treatment of the three-dimensional case
journal, June 1976

Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies
journal, March 2008

BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
journal, June 2004

Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
book, January 2007

Nonadiabatic Tunneling in Photodissociation of Phenol
journal, June 2016

Geometric Phase Appears in the Ultracold Hydrogen Exchange Reaction
journal, October 2015

General explanation of geometric phase effects in reactive systems: Unwinding the nuclear wave function using simple topology
journal, February 2006

Anomalous symmetries of the rovibrational states of HO ₂ : Consequences of a conical intersection
journal, September 1995

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
journal, November 2014

Beyond Born-Oppenheimer
book, January 2006

Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra
journal, January 2005

Intersection of potential energy surfaces in polyatomic molecules
journal, January 1963