Semiclassical reactive scattering: the Hermite correction method in hyperspherical coordinates

被引：14

作者：

Adhikari, S ^{[1
]}

Billing, GD ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS | 1998年 / 238卷 / 01期

关键词：

D O I：

10.1016/S0301-0104(98)00302-4

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：

We have used the classical path theory based on the Hermite correction to Gaussian wave packets by G.D. Billing [J. Chem. Phys. 107 (1997) 4286] to treat three center reactions using hyperspherical coordinates. With this approach the probabilities for the D + H-2 (upsilon = 0, j = 0) --> HD (upsilon', j') + H, reaction have been calculated for the J = 0 case. The results are compared with those of J.Z.H. Zhang and W.H. Miller [J. Chem. Phys. 91 (1989) 1528] obtained by time-independent scattering calculations. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：69 / 84

页数：16

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