Direct quantum mechanical calculation of the F+H2 → HF+H thermal rate constant

被引：5
|
作者：
Moix, Marc
Huarte-Larranaga, Fermin [1 ]
机构：
[1] Comp Simulat & Modeling COSMO Lab, Barcelona 08028, Spain
来源：
CHEMICAL PHYSICS | 2008年 / 351卷 / 1-3期
关键词：
F+H-2; MCTDH; quantum reaction dynamics; thermal rate constant; wave packet;
D O I：
10.1016/j.chemphys.2008.03.030
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：
Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F + H-2 -> HF + H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-j cumulative reaction probability is analyzed in terms of the partial wave contributions. (c) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：65 / 71
页数：7
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