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Title: Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

Abstract

In this work, we have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global three-state diabatic representation of the potential energy surfaces and their couplings for the electronically nonadiabatic reaction OH* + H2 → H2O + H, where * denotes electronic excitation to the A 2Σ+ state. To achieve sign consistency of the computed diabatic couplings, we developed a graphics processing unit-accelerated algorithm called the cluster-growing algorithm. Having obtained consistent signs of the diabatic couplings, we fit the diabatic matrix elements (which consist of the diabatic potentials and the diabatic couplings) to analytic representations. Adiabatic potential energy surfaces are generated by diagonalizing the 3 × 3 diabatic potential energy matrix. The comparisons between the fitted and computed diabatic matrix elements and between the originally computed adiabatic potential energy surfaces and those generated from the fits indicate that the current fit is accurate enough for dynamical studies, and it may be used for quantal or semiclassical dynamics calculations.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Emory Univ., Atlanta, GA (United States); Univ. de São Paulo (Brazil)
  3. Emory Univ., Atlanta, GA (United States); Chinese Academy of Sciences, Dalian (People’s Republic of China)
  4. Emory Univ., Atlanta, GA (United States)
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Coordenação de Aperfeiçoamento de Pessoal de Nível Superior-Brasil (CAPES); Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
OSTI Identifier:
1612364
Alternate Identifier(s):
OSTI ID: 1562133
Grant/Contract Number:  
SC0015997; 306830/2018-3; 421077/2018-2
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics; Diabatization; Potential energy surfaces; Electronic excitation; Excitation energies; Perturbation theory; Graphics processing units

Citation Formats

Shu, Yinan, Kryven, Joanna, Sampaio de Oliveira-Filho, Antonio Gustavo, Zhang, Linyao, Song, Guo-Liang, Li, Shaohong L., Meana-Pañeda, Rubén, Fu, Bina, Bowman, Joel M., and Truhlar, Donald G. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. United States: N. p., 2019. Web. doi:10.1063/1.5111547.
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Shu, Yinan, Kryven, Joanna, Sampaio de Oliveira-Filho, Antonio Gustavo, Zhang, Linyao, Song, Guo-Liang, Li, Shaohong L., Meana-Pañeda, Rubén, Fu, Bina, Bowman, Joel M., & Truhlar, Donald G. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. United States. https://doi.org/10.1063/1.5111547
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Shu, Yinan, Kryven, Joanna, Sampaio de Oliveira-Filho, Antonio Gustavo, Zhang, Linyao, Song, Guo-Liang, Li, Shaohong L., Meana-Pañeda, Rubén, Fu, Bina, Bowman, Joel M., and Truhlar, Donald G. Fri . "Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen". United States. https://doi.org/10.1063/1.5111547. https://www.osti.gov/servlets/purl/1612364.
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@article{osti_1612364,
title = {Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen},
author = {Shu, Yinan and Kryven, Joanna and Sampaio de Oliveira-Filho, Antonio Gustavo and Zhang, Linyao and Song, Guo-Liang and Li, Shaohong L. and Meana-Pañeda, Rubén and Fu, Bina and Bowman, Joel M. and Truhlar, Donald G.},
abstractNote = {In this work, we have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global three-state diabatic representation of the potential energy surfaces and their couplings for the electronically nonadiabatic reaction OH* + H2 → H2O + H, where * denotes electronic excitation to the A 2Σ+ state. To achieve sign consistency of the computed diabatic couplings, we developed a graphics processing unit-accelerated algorithm called the cluster-growing algorithm. Having obtained consistent signs of the diabatic couplings, we fit the diabatic matrix elements (which consist of the diabatic potentials and the diabatic couplings) to analytic representations. Adiabatic potential energy surfaces are generated by diagonalizing the 3 × 3 diabatic potential energy matrix. The comparisons between the fitted and computed diabatic matrix elements and between the originally computed adiabatic potential energy surfaces and those generated from the fits indicate that the current fit is accurate enough for dynamical studies, and it may be used for quantal or semiclassical dynamics calculations.},
doi = {10.1063/1.5111547},
journal = {Journal of Chemical Physics},
number = 10,
volume = 151,
place = {United States},
year = {2019},
month = {9}
}
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Works referenced in this record:

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam
journal, March 2006

  • Nangia, Shikha; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 124, Issue 12
  • DOI: 10.1063/1.2168447

A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H2
journal, July 2013

  • Conte, Riccardo; Fu, Bina; Kamarchik, Eugene
  • The Journal of Chemical Physics, Vol. 139, Issue 4
  • DOI: 10.1063/1.4816277

Diabatic bases and molecular properties
journal, January 2000

Adiabatic and diabatic potential energy surfaces for collisions of CN( X   2 Σ + ,  A   2 Π) with He
journal, September 1988

  • Werner, Hans‐Joachim; Follmeg, Bernd; Alexander, Millard H.
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.454971

Approximately diabatic states from block diagonalization of the electronic Hamiltonian
journal, December 1988

  • Pacher, T.; Cederbaum, L. S.; Köppel, H.
  • The Journal of Chemical Physics, Vol. 89, Issue 12
  • DOI: 10.1063/1.455268

Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global potential energy surface
journal, October 2010

  • Fu, Bina; Kamarchik, Eugene; Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 133, Issue 16
  • DOI: 10.1063/1.3488167

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
journal, July 2013

  • Xu, Xuefei; Yang, Ke R.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct400447f

Quenching of OH (A2Σ+, ′=0) by several collision partners between 200 and 344 K. Cross-section measurements and model comparisons
journal, January 2000

  • Heard, Dwayne E.; Henderson, David A.
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 1
  • DOI: 10.1039/a908221b

Diabolical conical intersections
journal, October 1996

Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009

  • Braams, Bastiaan J.; Bowman, Joel M.
  • International Reviews in Physical Chemistry, Vol. 28, Issue 4
  • DOI: 10.1080/01442350903234923

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

Global ab initio ground-state potential energy surface of N 4
journal, July 2013

  • Paukku, Yuliya; Yang, Ke R.; Varga, Zoltan
  • The Journal of Chemical Physics, Vol. 139, Issue 4
  • DOI: 10.1063/1.4811653

An optimal adiabatic-to-diabatic transformation of the 1 2A′ and 2 2A′ states of H3
journal, January 2002

  • Abrol, Ravinder; Kuppermann, Aron
  • The Journal of Chemical Physics, Vol. 116, Issue 3
  • DOI: 10.1063/1.1419257

Interpolation of multidimensional diabatic potential energy matrices
journal, September 2006

  • Godsi, Oded; Evenhuis, Christian R.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2338912

Reactive quenching of OH(AΣ+2) by D2 studied using crossed molecular beams
journal, May 2006

  • Ortiz-Suárez, Mariví; Witinski, Mark F.; Davis, H. Floyd
  • The Journal of Chemical Physics, Vol. 124, Issue 20
  • DOI: 10.1063/1.2206779

Understanding Nonradiative Recombination through Defect-Induced Conical Intersections
journal, August 2017

  • Shu, Yinan; Fales, B. Scott; Peng, Wei-Tao
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 17
  • DOI: 10.1021/acs.jpclett.7b01707

On the Construction of Property Based Diabatizations: Diabolical Singular Points
journal, October 2015

Probing reactive potential energy surfaces by vibrational activation of H 2 -OH entrance channel complexes
journal, October 2000

  • Wheeler, Martyn D.; Anderson, David T.; Lester, Marsha I.
  • International Reviews in Physical Chemistry, Vol. 19, Issue 4
  • DOI: 10.1080/014423500750040591

Dynamical Outcomes of Quenching: Reflections on a Conical Intersection
journal, April 2014

Molecular symmetry and spectroscopy
journal, October 1980

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N 2 + N 2 dissociation reactions
journal, August 2015

  • Bender, Jason D.; Valentini, Paolo; Nompelis, Ioannis
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927571

Conical Intersections at the Nanoscale: Molecular Ideas for Materials
journal, June 2019

Revised M06 density functional for main-group and transition-metal chemistry
journal, September 2018

  • Wang, Ying; Verma, Pragya; Jin, Xinsheng
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 41
  • DOI: 10.1073/pnas.1810421115

Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposal
journal, August 1985

  • Cimiraglia, R.; Malrieu, J. -P; Persico, M.
  • Journal of Physics B: Atomic and Molecular Physics, Vol. 18, Issue 15
  • DOI: 10.1088/0022-3700/18/15/014

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
journal, September 2002

  • Nakamura, Hisao; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 117, Issue 12
  • DOI: 10.1063/1.1500734

Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
journal, July 2001

  • Yang, Minghui; Zhang, Dong H.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 115, Issue 1
  • DOI: 10.1063/1.1372335

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

The interaction of OH( X 2 Π) with H 2 : Ab initio potential energy surfaces and bound states
journal, November 2014

  • Kłos, Jacek; Alexander, Millard H.; van der Avoird, Ad
  • The Journal of Chemical Physics, Vol. 141, Issue 17
  • DOI: 10.1063/1.4900478

Collisional quenching of OD AΣ2+ by H2: Experimental and theoretical studies of the state-resolved OD XΠ2 product distribution and branching fraction
journal, October 2010

  • Lehman, Julia H.; Dempsey, Logan P.; Lester, Marsha I.
  • The Journal of Chemical Physics, Vol. 133, Issue 16
  • DOI: 10.1063/1.3487734

The role of conical intersections in the nonadiabatic quenching of OH(A 2Σ+) by molecular hydrogen
journal, December 2000

  • Hoffman, Brian C.; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1322074

Convergence of molecular potential energy surfaces by interpolation: Application to the OH+H 2 →H 2 O+H reaction
journal, April 1995

  • Jordan, Meredith J. T.; Thompson, Keiran C.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 102, Issue 14
  • DOI: 10.1063/1.469296

Mode-selective decay dynamics of the ortho -H 2 —OH complex: experiment and theory
journal, July 1999

  • Wheeler, Martyn D.; Anderson, David T.; Todd, Michael W.
  • Molecular Physics, Vol. 97, Issue 1-2
  • DOI: 10.1080/00268979909482817

Determination of diabatic states through enforcement of configurational uniformity
journal, October 1997

  • Atchity, Gregory J.; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050236

Model space diabatization for quantum photochemistry
journal, February 2015

  • Li, Shaohong L.; Truhlar, Donald G.; Schmidt, Michael W.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907038

Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach
journal, July 1999

  • Bettens, Ryan P. A.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 111, Issue 3
  • DOI: 10.1063/1.479368

Nonadiabatic effects in C–Br bond scission in the photodissociation of bromoacetyl chloride
journal, November 2006

  • Valero, Rosendo; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19
  • DOI: 10.1063/1.2363991

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol
journal, January 2018

  • Zhang, Linyao; Truhlar, Donald G.; Sun, Shaozeng
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 44
  • DOI: 10.1039/c8cp05215h

Diabatization based on the dipole and quadrupole: The DQ method
journal, September 2014

  • Hoyer, Chad E.; Xu, Xuefei; Ma, Dongxia
  • The Journal of Chemical Physics, Vol. 141, Issue 11
  • DOI: 10.1063/1.4894472

Nonadiabatic quantum reactive scattering of the OH(A Σ2+)+D2
journal, November 2010

  • Zhang, Pei-Yu; Lu, Rui-Feng; Chu, Tian-Shu
  • The Journal of Chemical Physics, Vol. 133, Issue 17
  • DOI: 10.1063/1.3502468

Direct diabatization based on nonadiabatic couplings: the N/D method
journal, January 2018

  • Varga, Zoltan; Parker, Kelsey A.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 41
  • DOI: 10.1039/c8cp03410a

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

Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics
journal, January 2009

  • Tishchenko, Oksana; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 130, Issue 2
  • DOI: 10.1063/1.3042145

Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
journal, May 1998

  • Thompson, Keiran C.; Jordan, Meredith J. T.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 108, Issue 20
  • DOI: 10.1063/1.476259

Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H
journal, March 1999

  • Hack, Michael D.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.478314

The direct calculation of diabatic states based on configurational uniformity
journal, January 2001

  • Nakamura, Hisao; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.1412879

A new diabatic representation of the coupled potential energy surfaces for Na(3 p 2 P )+H 2 →Na(3 s 2 S )+H 2 or NaH+H
journal, February 1992

  • Halvick, Philippe; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 96, Issue 4
  • DOI: 10.1063/1.461986

Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method
journal, September 2008

  • Papas, Brian N.; Schuurman, Michael S.; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 129, Issue 12
  • DOI: 10.1063/1.2978389

Erratum: “Global ab initio ground-state potential energy surface of N 4 ” [J. Chem. Phys. 139, 044309 (2013)]
journal, January 2014

  • Paukku, Yuliya; Yang, Ke R.; Varga, Zoltan
  • The Journal of Chemical Physics, Vol. 140, Issue 1
  • DOI: 10.1063/1.4861562

A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks
journal, April 2013

  • Chen, Jun; Xu, Xin; Xu, Xin
  • The Journal of Chemical Physics, Vol. 138, Issue 15
  • DOI: 10.1063/1.4801658

Rotational-Level Dependence of OH A 2 Σ + Quenching at 242 and 196 K
journal, October 2002

  • Hemming, Brooke L.; Crosley, David R.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 39
  • DOI: 10.1021/jp021132c

A quantum chemical determination of diabatic states
journal, September 1993

  • Ruedenberg, Klaus; Atchity, Gregory J.
  • The Journal of Chemical Physics, Vol. 99, Issue 5
  • DOI: 10.1063/1.466125

Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
journal, November 1993

  • Nakano, Haruyuki
  • The Journal of Chemical Physics, Vol. 99, Issue 10
  • DOI: 10.1063/1.465674

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
journal, January 2011

  • Bowman, Joel M.; Czakó, Gábor; Fu, Bina
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 18
  • DOI: 10.1039/c0cp02722g

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Molecular Symmetry and Spectroscopy
journal, August 1979

  • Bunker, P. R.; Matsen, F. A.
  • Physics Today, Vol. 32, Issue 8
  • DOI: 10.1063/1.2995676

Electronic quenching of OH AΣ+2 radicals in single collision events with molecular hydrogen: Quantum state distribution of the OH XΠ2 products
journal, May 2007

  • Cleary, Patricia A.; Dempsey, Logan P.; Murray, Craig
  • The Journal of Chemical Physics, Vol. 126, Issue 20
  • DOI: 10.1063/1.2730505

Isomerization Through Conical Intersections
journal, May 2007

Product branching between reactive and nonreactive pathways in the collisional quenching of OH AΣ+2 radicals by H2
journal, October 2007

  • Dempsey, Logan P.; Murray, Craig; Lester, Marsha I.
  • The Journal of Chemical Physics, Vol. 127, Issue 15
  • DOI: 10.1063/1.2800316

Communications: Classical trajectory study of the postquenching dynamics of OH A ∑2+ by H2 initiated at conical intersections
journal, March 2010

  • Kamarchik, Eugene; Fu, Bina; Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 132, Issue 9
  • DOI: 10.1063/1.3336402

Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
journal, March 2007

  • Li, Zhen Hua; Valero, Rosendo; Truhlar, Donald G.
  • Theoretical Chemistry Accounts, Vol. 118, Issue 1
  • DOI: 10.1007/s00214-006-0237-7

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009

  • Xie, Zhen; Bowman, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct9004917

Quenching of OH(A 2 Σ + ) by H 2 through Conical Intersections: Highly Excited Products in Nonreactive Channel
journal, June 2010

  • Zhang, Pei-Yu; Lu, Rui-Feng; Chu, Tian-Shu
  • The Journal of Physical Chemistry A, Vol. 114, Issue 24
  • DOI: 10.1021/jp1024069

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
journal, January 2014

  • Yang, Ke R.; Xu, Xuefei; Zheng, Jingjing
  • Chem. Sci., Vol. 5, Issue 12
  • DOI: 10.1039/c4sc01967a

OH-H 2 ENTRANCE CHANNEL COMPLEXES
journal, October 1997

Nonadiabatic Events and Conical Intersections
journal, May 2011

Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces
journal, November 2018

  • Williams, David M. G.; Eisfeld, Wolfgang
  • The Journal of Chemical Physics, Vol. 149, Issue 20
  • DOI: 10.1063/1.5053664

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

  • Granovsky, Alexander A.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3596699

The ’’noncrossing’’ rule for electronic potential energy surfaces: The role of time‐reversal invariance
journal, March 1979

  • Mead, C. Alden
  • The Journal of Chemical Physics, Vol. 70, Issue 5
  • DOI: 10.1063/1.437733

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum
journal, February 2010

  • Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3298376

Reactive Quenching of OH A 2 Σ + in Collisions with Molecular Deuterium via Nonadiabatic Passage through a Conical Intersection
journal, November 2001

  • Todd, Michael W.; Anderson, David T.; Lester, Marsha I.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 44
  • DOI: 10.1021/jp012674h

Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation
journal, March 2002

Electronic quenching of OH A2Σ+ radicals in collisions with molecular hydrogen
journal, April 2006

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole
journal, February 2017

  • Li, Shaohong L.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 146, Issue 6
  • DOI: 10.1063/1.4975121

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
journal, May 2016

  • Hoyer, Chad E.; Parker, Kelsey; Gagliardi, Laura
  • The Journal of Chemical Physics, Vol. 144, Issue 19
  • DOI: 10.1063/1.4948728

Reactive quenching of electronically excited OH radicals in collisions with molecular hydrogen
journal, June 1999

  • Anderson, David T.; Todd, Michael W.; Lester, Marsha I.
  • The Journal of Chemical Physics, Vol. 110, Issue 23
  • DOI: 10.1063/1.479053

On the mechanism for the nonadiabatic reactive quenching of OH(A 2 Σ + ) by H 2 ( 1 Σg+): The role of the 2 2 A state
journal, August 2013

  • Dillon, Joseph; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 139, Issue 6
  • DOI: 10.1063/1.4816768

Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory
journal, May 2002

  • Witek, Henryk A.; Choe, Yoong-Kee; Finley, James P.
  • Journal of Computational Chemistry, Vol. 23, Issue 10
  • DOI: 10.1002/jcc.10098

On the effects of spin–orbit coupling on conical intersection seams in molecules with an odd number of electrons. II. Characterizing the local topography of the seam
journal, September 2001

  • Matsika, Spiridoula; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 115, Issue 11
  • DOI: 10.1063/1.1391444

Molecular Symmetry and Spectroscopy
journal, June 1980

No equatorial divide for a cleansing radical
journal, September 2014

Electronic quenching of OH A  2 Σ + radicals in single collision events with H 2 and D 2 : a comprehensive quantum state distribution of the OH X  2 Π products
journal, January 2008

  • Dempsey, Logan P.; Murray, Craig; Cleary, Patricia A.
  • Phys. Chem. Chem. Phys., Vol. 10, Issue 10
  • DOI: 10.1039/b715611a

Collisional quenching of high rotational levels in A 2Σ+ OH
journal, August 2001

  • Hemming, Brooke L.; Crosley, David R.; Harrington, Joel E.
  • The Journal of Chemical Physics, Vol. 115, Issue 7
  • DOI: 10.1063/1.1386783

The use of effective Hamiltonians for the treatment of avoided crossings. II. Nearly diabatic potential curves
journal, April 1984

  • Spiegelmann, F.; Malrieu, J. P.
  • Journal of Physics B: Atomic and Molecular Physics, Vol. 17, Issue 7
  • DOI: 10.1088/0022-3700/17/7/013

Electronic Quenching of OH A 2 Σ + ( v ‘ = 0, 1) in Complexes with Hydrogen and Nitrogen
journal, December 1997

  • Lester, Marsha I.; Loomis, Richard A.; Schwartz, Rebecca L.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 49
  • DOI: 10.1021/jp9727557

Quasi diabatic CASSCF state functions
journal, March 2002

MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
journal, November 1979

  • Ruedenberg, K.; Cheung, L. M.; Elbert, S. T.
  • International Journal of Quantum Chemistry, Vol. 16, Issue 5
  • DOI: 10.1002/qua.560160511

Research activities of the theoretical chemistry group at the University of Tokyo
journal, October 2001

  • Nakano, Haruyuki; Nakajima, Takahito; Tsuneda, Takao
  • Journal of Molecular Structure: THEOCHEM, Vol. 573, Issue 1-3
  • DOI: 10.1016/s0166-1280(01)00546-2

An ab initio quasi-diabatic potential energy matrix for OH( 2 Σ) + H 2
journal, December 2011

  • Collins, Michael A.; Godsi, Oded; Liu, Shu
  • The Journal of Chemical Physics, Vol. 135, Issue 23
  • DOI: 10.1063/1.3664759

Multireference Model Chemistries for Thermochemical Kinetics
journal, July 2008

  • Tishchenko, Oksana; Zheng, Jingjing; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 8
  • DOI: 10.1021/ct800077r

Seams of Conical Intersections Relevant to the Quenching of OH(A 2 Σ + ) by Collisions with H 2
journal, April 2013

  • Dillon, Joseph; Yarkony, David R.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401205c
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