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Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces

机译：利用三个电子态势能面的O（1D）+ HCl反应的量子动力学研究

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Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 (1)A(\u27), 2 (1)A(\u27), and 1 (1)A(\u27), which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)]. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 eV. Product vibrational state distributions at two total energies, 0.522 and 0.722 eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states. (c) 2008 American Institute of Physics.

机译：报告了标题反应的量子动力学计算，两个产品排列通道以及使用对应于三个电子状态1（1）A（\ u27），2（1）A（\ u27）和1（ 1）A（\ u27），它与反应物和产物都相关。 Gray和Balint-Kurti使用时间相关的实波包方法对J = 0进行了计算[J．化学物理108，950（1998）]。给出了所有三个势能面上两个产品排列通道的反应概率，总能量介于0.1和1.1 eV之间。还给出了两个通道和所有三个电子状态在两个总能量0.522和0.722 eV处的产品振动状态分布。给出了产品排列通道和前六个产品振动状态的所有三个电子状态的产品旋转量子态分布。（c）2008年美国物理研究所。

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Yang, Huan; Han, Ke-Li; Nanbu, Shinko; Nakamura, Hiroki; Balint-Kurti, Gabriel G.; Zhang, Hong; Smith, Sean C.; Hankel, Marlies;
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年度 2008
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专利

1. Quantum dynamical study of the O(D-1) plus HCl reaction employing three electronic state potential energy surfaces [J] . Yang H, Han KL, Nanbu S, The Journal of Chemical Physics . 2008,第1期

机译：利用三个电子态势能面的O（D-1）与HCl反应的量子动力学研究
2. Dynamics of the O(~3P) + HCl reaction on the ~3A" electronic state: A new ab initio potential energy surface, quasi-classical trajectory study, and comparison to experiment [J] . B. Ramachandran, Ethan A. Schraderlll, Jorg Senekowitsch, The Journal of Chemical Physics . 1999,第9期

机译：在〜3A“电子状态下O（〜3P）+ HCl反应的动力学：新的从头算势能面，准经典轨迹研究以及与实验的比较
3. Quantum dynamical study of the electronic nonadiabaticity in the D DBr → Br(Br*) D2 reaction on new diabatic potential energy surfaces [J] . Zhang A.-J., Zhang P.-Y., Chu T.-S., The Journal of Chemical Physics . 2012,第19期

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4. Potential Energy Surfaces for Reaction Catalyzed by Metalloenzymes from Quantum Chemical Computations [C] . Monica Leopoldini, Tiziana Marino, Nino Russo, NATO Advanced Research Workshop on Molecular Self-Organization . 2009

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5. Quantum dynamics studies of gas-surface reactions and use of complex absorbing potentials in wave-packet calculations. [D] . Ge, Jiuyuan. 1999

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6. A new potential energy surface for the H2S system and dynamics study on the S(1D) + H2(X1Σg+) reaction [O] . Jiuchuang Yuan, Di He, Maodu Chen -1

机译：H2S系统的新势能面和S（1D）+ H2（X1Σg+）反应的动力学研究
7. Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study [O] . Bargueño Pedro, Jambrina P. G., Alvariño José M., 2012

机译：O（1D）+ HCl反应的能量依赖动力学：量子，准经典和统计研究
8. Quantum and Quasi-Classical Studies of the O(3P) + HCl yields OH + Cl(2P) Reaction Using Benchmark Potential Surfaces (PREPRINT) [R] . Xie, T. , Bowman, J. , Duff, J. W. , 2004

机译：O（3p）+ HCl的量子和准经典研究使用基准电位表面产生OH + Cl（2p）反应（pREpRINT）

Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces

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