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
收藏
页码：225 / 232
页数：8
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