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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 = {Fri Sep 13 00:00:00 EDT 2019},
month = {Fri Sep 13 00:00:00 EDT 2019}
}
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  • 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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