NiH2 has a singlet ground state
Date
1997
Journal Title
Journal ISSN
Volume Title
Publisher
The Journal of Chemical Physics
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