Construction of theoretical hybrid potential energy curves for LiH(X (1)Sigma(+))

The Journal of Chemical Physics
Ian L Cooper, Alan S Dickinson

Abstract

Various all-electron and valence-electron potential energy curves for LiH(X (1)Sigma(+)) are compared and assessed. Hybrid potential energy curves are constructed from all-electron potentials at short range and a valence-electron calculation otherwise. This approach provides for the X state of LiH an overall potential curve, which is ionic at equilibrium, and presents an avoided crossing with the excited A state, leading to neutral dissociation products. The classical turning points predicted by these purely theoretical hybrid potentials are compared with those of the experimentally based inverted-perturbation approach (IPA) potentials for both (7)LiH and (7)LiD. Predicted vibrational energy-level spacings show reasonable (less than or approximately 1 cm(-1)) agreement with the corresponding IPA values. Rotation and vibration-rotation transition energies arising from the most accurate hybrid potential are shown to compare very favorably with recent high-resolution spectroscopic data on (7)LiH and (7)LiD.

References

Mar 3, 1998·Journal of Molecular Spectroscopy·M DulickP F Bernath
Nov 13, 2004·The Journal of Chemical Physics·John A Coxon, Cameron S Dickinson
Oct 15, 2005·The Journal of Chemical Physics·Sergiy BubinMarcin Molski
Feb 20, 2008·The Journal of Chemical Physics·Chia-Ying WuWilliam C Stwalley
Jun 3, 2008·The Journal of Chemical Physics·J R Trail, R J Needs

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Citations

Oct 17, 2014·The Journal of Chemical Physics·Yeongrok Gim, Chun-Woo Lee
Jun 22, 2017·Physical Chemistry Chemical Physics : PCCP·P JasikN E Henriksen

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Methods Mentioned

BETA
three hybrid
three

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