Application of interpolated potential energy surfaces to quantum reactive scattering

被引：74

作者：

Collins, MA ^{[1
]}

Zhang, DH

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

[2] Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 22期

关键词：

D O I：

10.1063/1.480344

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 accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H-2 --> BeH2+H. (C) 1999 American Institute of Physics. [S0021-9606(99)01346-X].

引用

页码：9924 / 9931

页数：8

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