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Five New Ab Initio Potential Energy Surfaces for the O(<sup>3</sup><em>P</em>,<sup>1</sup><em>D</em>)+H<sub>2</sub> System

Five New Ab Initio Potential Energy Surfaces for the O(<sup>3</sup><em>P</em>,<sup>1</sup><em>D</em>)+H<sub>2</sub> System
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Year:    2013

Author:    Pei‐Yu Zhang, Shuang‐Jiang Lv

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 63–71

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicc.2013.v1.n1.7

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 1 : pp. 63–71

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    9

Keywords:    Potential energy surfaces O + H$_2$ reaction Ab initio calculation.

Author Details

Pei‐Yu Zhang

Shuang‐Jiang Lv

  1. Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit

    Li, Yong-Qing | Song, Yu-Zhi | Varandas, António Joaquim de Campos

    The European Physical Journal D, Vol. 69 (2015), Iss. 1

    https://doi.org/10.1140/epjd/e2014-50445-3 [Citations: 8]

  2. The validities of centrifugal sudden approximations in chemical reaction dynamics

    Chu, Tianshu | Liang, Dongyue | Xu, Jinmei | Dong, Shunle

    International Journal of Quantum Chemistry, Vol. 115 (2015), Iss. 13 P.803

    https://doi.org/10.1002/qua.24913 [Citations: 5]

  3. Reactant Coordinate Based State-to-State Reactive Scattering Dynamics Implemented on Graphical Processing Units

    Zhang, Pei-Yu | Han, Ke-Li

    The Journal of Physical Chemistry A, Vol. 118 (2014), Iss. 39 P.8929

    https://doi.org/10.1021/jp5009779 [Citations: 14]

  4. Accurate double many‐body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2

    Li, Yongqing | Yuan, Jiuchuang | Chen, Maodu | Ma, Fengcai | Sun, Mengtao

    Journal of Computational Chemistry, Vol. 34 (2013), Iss. 19 P.1686

    https://doi.org/10.1002/jcc.23310 [Citations: 32]

  5. Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units

    Zhang, Pei-Yu | Han, Ke-Li

    The Journal of Physical Chemistry A, Vol. 117 (2013), Iss. 36 P.8512

    https://doi.org/10.1021/jp400102r [Citations: 42]

  6. A quantum time-dependent wave-packet study of intersystem crossing effects in the O(3P0, 1, 2) + D2(v = 0, j = 0) reaction

    Zhao, Juan

    The Journal of Chemical Physics, Vol. 138 (2013), Iss. 13

    https://doi.org/10.1063/1.4795497 [Citations: 12]

  7. Quantum dynamics study on the exchange H+OH+ reaction

    Xu, Wenwu | Li, Wenliang | Zhang, Peiyu

    Computational and Theoretical Chemistry, Vol. 1012 (2013), Iss. P.1

    https://doi.org/10.1016/j.comptc.2013.02.006 [Citations: 2]

  8. Quantum dynamics study of H + DBr and D + HBr reaction

    Zhang, Ai Jie | Jia, JianFeng | Wu, Hai Shun | He, Guo Zhong

    Journal of Molecular Modeling, Vol. 20 (2014), Iss. 9

    https://doi.org/10.1007/s00894-014-2367-5 [Citations: 2]

  9. State-to-State Quantum Dynamics of Reactions O(3P) + HD (v = 0–1, j = 0) → OH+D and OD+H: Reaction Mechanism and Vibrational Excitation

    Zhang, Jing | Gao, Shou-Bao | Wu, Hui | Meng, Qing-Tian

    The Journal of Physical Chemistry A, Vol. 119 (2015), Iss. 34 P.8959

    https://doi.org/10.1021/acs.jpca.5b04255 [Citations: 16]

  10. Dynamical effects on the O(3P) + D2 reaction and its impact on the Λ-doublet population

    Veselinova, A. | Menéndez, M. | González-Sánchez, L. | Zanchet, A. | Aoiz, F. J. | Jambrina, P. G.

    Physical Chemistry Chemical Physics, Vol. 26 (2024), Iss. 8 P.6752

    https://doi.org/10.1039/D3CP05510H [Citations: 1]

  11. Time-Dependent Wave Packet Quantum Scattering and Quasi-Classical Trajectory Calculations of the H + FCl(v=0,j=0) → HF + Cl/HCl + F Reaction

    Zhao, Juan | Miao, Xiangyang | Luo, Yi

    The Journal of Physical Chemistry A, Vol. 117 (2013), Iss. 45 P.11411

    https://doi.org/10.1021/jp4070592 [Citations: 3]

  12. New global potential energy surfaces of the ground 3A′ and 3A″ states of the O(3P) + H2 system

    Zanchet, Alexandre | Menéndez, Marta | Jambrina, Pablo G. | Aoiz, F. Javier

    The Journal of Chemical Physics, Vol. 151 (2019), Iss. 9

    https://doi.org/10.1063/1.5111844 [Citations: 8]