NiH2 has a singlet ground state
| dc.creator | Barron, Joshua Robert | |
| dc.creator | Kelley, Amy R. | |
| dc.creator | Liu, Ruifeng | |
| dc.date.accessioned | 2024-01-31T16:03:03Z | |
| dc.date.available | 2024-01-31T16:03:03Z | |
| dc.date.issued | 1997 | |
| dc.description.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. | en_US |
| dc.identifier.citation | The Journal of Chemical Physics 108, 1 (1998); doi: 10.1063/1.475358 | en_US |
| dc.identifier.uri | http://hdl.handle.net/11558/7833 | |
| dc.language.iso | en_US | en_US |
| dc.publisher | The Journal of Chemical Physics | en_US |
| dc.subject | Chemistry | en_US |
| dc.title | NiH2 has a singlet ground state | en_US |
| dc.type | Preprint | en_US |
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