Construction of theoretical hybrid potential energy curves for LiH(XΣ+1)
作者： Ian L. Cooper , Alan S. Dickinson
DOI: 10.1063/1.3259841
关键词: Valency 、 Excited state 、 Atomic physics 、 Avoided crossing 、 Chemistry 、 Ionic bonding 、 Potential energy 、 Dissociation (chemistry)
摘要: Various all-electron and valence-electron potential energy curves for LiH(XΣ+1) are compared assessed. Hybrid constructed from potentials at short range a calculation otherwise. This approach provides the X state of LiH an overall curve, which is ionic equilibrium, presents avoided crossing with excited A state, leading to neutral dissociation products. The classical turning points predicted by these purely theoretical hybrid those experimentally based inverted-perturbation (IPA) both Li7H Li7D. Predicted vibrational energy-level spacings show reasonable (≲1cm−1) agreement corresponding IPA values. Rotation vibration-rotation transition energies arising most accurate shown compare very favorably recent high-resolution spectroscopic data on
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