Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1 ~2A ′ potential energy surface

Bulut N.; K?os J.; Alexander M.H.

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Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1 ~2A ′ potential energy surface

机译：地面1〜2A'势能面上F + HCl→Cl + HF反应的精确量子波包计算

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We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 1 ~2A ′ global adiabatic potential energy surface of Deskevich [J. Chem. Phys. 124, 224303 (2006)10.1063/1.2192505]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J 140 with the HCl reagent initially selected in the v 0, j 0-16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.

机译：我们为标题反应提供了反应概率，积分横截面和热速率系数的精确聚合量子波包计算。已在Deskevich的地面1〜2A'绝热势能面上进行了计算[J.化学物理124，224303（2006）10.1063 / 1.2192505]。对于从阈值到阈值的碰撞能量范围，最初在v 0中选择了HCl试剂时，在选定的总角动量值下直至J 140的部分波，总波动量的收敛波包反应概率已经获得。 0.8 eV。目前的计算证实了HCl分子旋转激发的反应性的重要增强。首先，已经计算出精确的积分横截面和速率常数，并将其与可用的实验数据进行比较。

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《The Journal of Chemical Physics》 |2012年第10期|共6页
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Bulut N.; K?os J.; Alexander M.H.;
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1. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1 ~2A ′ potential energy surface [J] . Bulut N., K?os J., Alexander M.H. The Journal of Chemical Physics . 2012,第10期

机译：地面1〜2A'势能面上F + HCl→Cl + HF反应的精确量子波包计算
2. Time-dependent quantum wave packet study of the Ar+H_2→ ArH~+H + H reaction on a new ab initio potential energy surface for the ground electronic state (1~2A′) [J] . Hu M., Xu W., Liu X., The Journal of Chemical Physics . 2013,第17期

机译：基于时变的量子波包研究基态电子（1〜2A'）在新的从头算势能面上的Ar + H_2→ArH〜+ H + H反应
3. An analytical representation of the ground potential energy surface ((2)A ') of the H+Cl-2-HCl+Cl and Cl+HCl -> HCl+Cl reactions, based on ab initio calculations [J] . Gonzalez M., Novoa JJ., Sayos R., The Journal of Chemical Physics . 1998,第8期

机译：基于从头算的H + Cl-2-HCl + Cl和Cl + HCl-> HCl + Cl反应的地势能表面（（2）A'）的解析表示
4. Kinetics and mechanism of primary thermolysis reactions of bicyclooctogen (BCHMX) from highly accurate quantum chemical calculations [C] . Igor N. Melnikov, Nikita V. Muravyev, Alla N. Pivkina, Seminar on new trends in research of energetic materials . 2020

机译：高精度量子化学计算的双环辛原（BCHMX）初级热解反应的动力学和机理
5. Quantum dynamics studies of gas-surface reactions and use of complex absorbing potentials in wave-packet calculations. [D] . Ge, Jiuyuan. 1999

机译：气体表面反应的量子动力学研究以及波包计算中复杂吸收势的使用。
6. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface [O] . Niyazi Bulut, Jacek Kłos, Millard H. Alexander -1

机译：地面12A势能面上F + HCl→Cl + HF反应的精确量子波包计算
7. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface [O] . Niyazi Bulut, Jacek Kłos, Millard H. Alexander 2012

机译：用于F + HCL→CL + HF反应的精确量子波分组计算接地12A电位能量表面
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）

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1 ~2A ′ potential energy surface

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