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

被引：0
|
作者：
Gloria E. Moyano
Michael A. Collins
机构：
[1] Australian National University,Research School of Chemistry
来源：
Theoretical Chemistry Accounts | 2005年 / 113卷
关键词：
Potential energy surface; Reaction dynamics; Interpolation; Ammonia;
D O I：
暂无
中图分类号：
学科分类号：
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.
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页码：225 / 232
页数：7
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