Browsing by Author "Kelley, Amy R."

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    NiH2 has a singlet ground state
    (The Journal of Chemical Physics, 1997) Barron, Joshua Robert; Kelley, Amy R.; Liu, Ruifeng
    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.