Analyses of the semi-classical wavepacket approach to chemical reactions:: the F+H2→HF+H reaction

被引：9

作者：

Markovic, N

Billing, GD ^{[1
]}

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

[2] Univ Gothenburg, Dept Chem, SE-41296 Gothenburg, Sweden

来源：

MOLECULAR PHYSICS | 2000年 / 98卷 / 21期

关键词：

D O I：

10.1080/00268970009483381

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：

Mixed quantum-classical calculations using propagation of 3D wavepackets in hyperspherical coordinates have been performed for the F + H-2 --> HF + H reaction using two different potential energy surfaces. Vibrationally resolved cross-sections show good agreement with those obtained from accurate quantum mechanical calculations.

引用

页码：1771 / 1781

页数：11

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