NiH2 has a singlet ground state

Abstract

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 ii g state, predicted as the ground state by all previous ca lculations, is found a few kcal/mo! higher.

Description

Keywords

Chemistry

Citation

The Journal of Chemical Physics 108, 1 (1998); doi: 10.1063/1.475358

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