NiH2 has a singlet ground state
NiH2 has a singlet ground state
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NiH2 具有单线态基态
DOI：
10.1063/1.475358
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发表时间：
1998
期刊：
影响因子：
--
通讯作者：
Ruifeng Liu
中科院分区：
文献类型：
--
作者：
J. R. Barron;Amy R. Kelley;Ruifeng Liu
与以前的从头算和半经验研究相反，密度泛函理论和高水平从头算计算预测NiH 2的基态是弯曲的单重态。线性三重态3Δg态，被所有先前的计算预测为基态，被发现高出几kcal/mol。
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.