Interpolated potential energy surface for abstraction and exchange reactions of NH3+Hand deuterated analogues

被引：35

作者：

Moyano, GE ^{[1
]}

Collins, MA ^{[1
]}

机构：

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

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2005年 / 113卷 / 04期

关键词：

potential energy surface; reaction dynamics; interpolation; ammonia;

D O I：

10.1007/s00214-004-0626-8

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 interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

引用

页码：225 / 232

页数：8

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