NiH₂ Has a Singlet Ground State

Creator(s)

Joshua R. Barron, East Tennessee State University
Amy R. Kelley, East Tennessee State University
Ruifeng Liu, East Tennessee State University

Document Type

Article

Publication Date

1-1-1998

Description

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 3Δg state, predicted as the ground state by all previous calculations, is found a few kcal/mol higher.

Citation Information

Barron, Joshua R.; Kelley, Amy R.; and Liu, Ruifeng. 1998. NiH₂ Has a Singlet Ground State. Journal of Chemical Physics. Vol.108(1). 1-3. https://doi.org/10.1063/1.475358 ISSN: 0021-9606