Zhang Yan, Xie Ting-Xian, Han Ke-Li, Zhang John Z H
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
J Chem Phys. 2006 Apr 7;124(13):134301. doi: 10.1063/1.2181985.
In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F((2)P(1/2))+H(2) (nu=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels nu=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in nu=3 shift to higher collision energy.
在本文中，我们使用含时非绝热反应物-产物解耦方法，在亚历山大-斯塔克-维尔纳势能面上对F((2)P(1/2))+H(2)（ν=j=0）反应进行态-态反应散射计算，给出了一项理论研究。在这种非绝热态-态计算中，全波函数被划分为反应物分量和所有产物分量之和。波函数的反应物和产物分量被独立求解。对于激发态反应，计算了J=0.5时的态-态反应概率。比较态-态反应概率发现，HF产物的振动布居主要由ν=2和3的振动态主导。HF产物在j=1和2时的转动比反应概率大于其他转动能级的概率。随着转动量子数j增加，ν=3的HF产物转动反应概率峰值位置向更高碰撞能移动。
