2024-01-312024-01-311997The Journal of Chemical Physics 108, 1 (1998); doi: 10.1063/1.475358http://hdl.handle.net/11558/7833Contrary 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.en-USChemistryPreprint