NiH2 has a singlet ground state

被引：15

作者：

Barron, JR ^{[1
]}

Kelley, AR ^{[1
]}

Liu, RF ^{[1
]}

机构：

[1] E Tennessee State Univ, Dept Chem, Johnson City, TN 37614 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 01期

关键词：

D O I：

10.1063/1.475358

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：

Contrary to previous ab initio and semi-empirical studies, density functional theory and high level ab initio calculations predict that the ground state of NiH2 is a bent singlet state. The linear triplet (3) Delta(g) state, predicted as the ground state by all previous calculations, is found a few kcal/mol higher. (C) 1998 American Institute of Physics.

引用

页码：1 / 3

页数：3

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