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
BENDER, CF
DAVIDSON, ER
[J]. PHYSICAL REVIEW, 1969, 183 (01): : 23 - &
[2] SCF WAVEFUNCTIONS FOR NH3 MOLECULE . POTENTIAL-ENERGY SURFACE AND VIBRATIONAL FORCE CONSTANTS
BODY, RG
MCCLURE, DS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) : 4916 - &
[3] SIMPLE BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING FIRST- + SECOND-ROW ATOMS
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (07) : 1944 - &
[4] CSIZMADIA IG, POLYATOM SYSTEM QUAN
[5] GERSHGORN Z, 1967, INT J QUANTUM CHEM, V18, P403
[6] PIPANO A, IN PRESS
[7] Pipano A., 1968, INT J QUANTUM CHERN, V2, P741, DOI [10.1002/qua.560020602, DOI 10.1002/QUA.560020602]
[8] REEVES CM, 1957, THESIS CAMBRIDGE U
[9] GAUSSIAN BASIS SCF CALCULATIONS FOR OH- H2O NH3 AND CH4
RITCHIE, CD
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 564 - &
[10] SHAVITT I, IN PRESS J COMP PHYS

← 1 2 →