Browsing Milligan Alumni Publications by Title
Now showing items 13-13 of 13
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NiH2 has a singlet ground state
(The Journal of Chemical Physics, 1997)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, ...