A bond-order LiFH potential energy surface for 3D quantum-mechanical calculations

A new fit to ab initio estimates of the LiFH potential energy has been obtained for use in a full three-dimensional quantum-mechanical calculation of the reactivity of this system.

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Bibliographic Details
Published in:Chemical physics letters 1988-01, Vol.143 (2), p.174-180
Main Authors: Laganà, A., Gervasi, O., Garcia, E.
Format: Article
Language:English
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Summary:A new fit to ab initio estimates of the LiFH potential energy has been obtained for use in a full three-dimensional quantum-mechanical calculation of the reactivity of this system.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(88)87033-7