A Comparative Study of the H plus FO (v=0, j=0) → (OH plus F)/(HF plus O) Reaction from QM and QCT Methods

被引:35
作者
Chu, T. S. [1 ]
Zhang, H. [2 ]
Yuan, S. P. [1 ]
Fu, A. P. [1 ]
Si, H. Z. [1 ]
Tian, F. H. [1 ]
Duan, Y. B. [1 ]
机构
[1] Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Shandong, Peoples R China
[2] Univ Queensland, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
关键词
PRODUCT ROTATIONAL POLARIZATION; TRANSITION-STATE SPECTROSCOPY; TIME-DEPENDENT QUANTUM; REACTION DYNAMICS; ALIGNMENT; KINETICS; SYSTEMS;
D O I
10.1021/jp9003505
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The dynamics of the title reaction are investigated using both the time-dependent quantum wave packet and the quasi-classical trajectory methods and employing a recently developed adiabatic ground 1(3)A '' potential energy surface [Gomez-Carrasco et a]. J. Chem. Phys. 2004, 121, 4605]. By comparison to the quantum J = 0 reaction probabilities, the QCT method is first validated for the title reaction and further employed to produce the integral cross sections and rate constants. No resonance structures have been observed in both the QCT J = 0 and the quantum reaction probabilities of OH + F as well as in the QCT integral cross sections of both product channels, while there are some undulations in the calculated quantum reaction probabilities of HF + O. It is also found that Coriolis coupling effects play a significant role in the quantum calculation and that formation of the OH product is favored over the HF product in the reactive system.
引用
收藏
页码:3470 / 3475
页数:6
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