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

Lookup NU author(s): Dr Ian Cooper, Professor Alan Dickinson

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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 (LiH)-Li-7 and (LiD)-Li-7. Predicted vibrational energy-level spacings show reasonable (less than or similar to 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 (LiH)-Li-7 and (LiD)-Li-7.

Publication metadata

Author(s): Cooper IL, Dickinson AS

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 2009

Volume: 131

Issue: 20

Pages: -

Date deposited: 01/07/2010

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.3259841

DOI: 10.1063/1.3259841

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