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

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]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
  2. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA, Departamento de Química, Laboratório Computacional de Espectroscopia e Cinética, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto-SP, Brazil
  3. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA, State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China
  4. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1562133
Grant/Contract Number:  
SC0015997
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

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 2 Σ + state of OH by molecular hydrogen. United States: N. p., 2019. Web. doi:10.1063/1.5111547.
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 2 Σ + state of OH by molecular hydrogen. United States. doi:10.1063/1.5111547.
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. Sat . "Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen". United States. doi:10.1063/1.5111547.
@article{osti_1562133,
title = {Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + 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 = {},
doi = {10.1063/1.5111547},
journal = {Journal of Chemical Physics},
number = 10,
volume = 151,
place = {United States},
year = {2019},
month = {9}
}

Journal Article:
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This content will become publicly available on September 13, 2020
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