Dissociation of N2 triple bond:: A reduced multireference CCSD study

被引：104

作者：

Li, XZ ^{[1
]}

Paldus, J

机构：

[1] Univ Waterloo, Dept Appl Math, Waterloo, ON N2L 3G1, Canada

[2] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

[3] Univ Waterloo, Guelph Waterloo Ctr Grad Work Chem, Waterloo, ON N2L 3G1, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/S0009-2614(97)01132-9

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：

The reduced multireference coupled cluster method with singles and doubles is applied to the dissociation of the ground state of the nitrogen molecule. It is shown that even with a relatively modest highly truncated reference space one obtains an accurate potential over a wide range of internuclear separations.

引用

页码：145 / 154

页数：10

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