A quantum scattering study of the collinear state-to-state reaction probabilities for the F+H2(0)→HF(υ′)+H system on a new potential energy surface

被引:7
|
作者
Ma, WY [1 ]
Cai, ZT [1 ]
Deng, CH [1 ]
机构
[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
基金
中国国家自然科学基金;
关键词
D O I
10.1016/S0009-2614(99)00274-2
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
A new quantum scattering approach, linear combination of arrangement channels-scattering wavefunction (LCAC-SW) proposed by Deng and co-workers [Sci. China B 24 (1994) 463] is used to calculate the collinear state-to-state reaction probabilities for the F + H-2(0) --> HF(upsilon') + H system on the 6SEC potential energy surface (PES). The calculated results reflect the character of PES accurately (there is a 'shallow hollow' along the reaction coordinate on the 6SEC potential energy surface). They are compared with other theoretical research reported in the literature. It is shown that the LCAC-SW approach is one of the successful quantum scattering methods. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:121 / 125
页数:5
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