Ab initio calculation of the inversion barrier in ammonia

被引：24

作者：

Pipano, A. ^{[1
]}

Gilman, R. R. ^{[1
]}

Bender, C. F. ^{[1
]}

Shavitt, I. ^{[1
,2
]}

机构：

[1] Battelle Mem Inst, Columbus, OH 43201 USA

[2] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 4卷 / 09期

关键词：

D O I：

10.1016/0009-2614(70)87070-1

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：

A configuration interaction calculation of the inversion barrier in ammonia. using an extended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF configuration, indicates that as much as half the barrier may be due to correlation effects.

引用

页码：583 / 584

页数：2

共 11 条

[1] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES [J].