Potential energy surface for the reactions BeH2+H⇆BeH+H2

被引：21

作者：

Collins, MA ^{[1
]}

Bettens, RPA ^{[1
]}

机构：

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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1999年 / 1卷 / 06期

关键词：

D O I：

10.1039/a808154i

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：

An ab initio surface for these reactions has been obtained at the MP2/6-311G(d,p) level of theory. The surface is given by an interpolation of second order Taylor expansions at 438 molecular configurations. The accuracy of the interpolation and of this level of ab initio theory are examined. The surface has the full molecular symmetry and classical trajectories show that exchange reactions compete with both forward and reverse abstraction reactions.

引用

页码：939 / 945

页数：7

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