Analytical potentials for triatomic molecules
- 20 October 1980
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 41 (3) , 567-581
- https://doi.org/10.1080/00268978000102991
Abstract
Potential energy functions have been derived for the ground state surfaces of LiFH and H2F by fitting ab initio data. Standard deviations of ∼7 kJ mol-1 are obtained for both surfaces. For LiFH it is predicted that a stable linear hydrogen bonded complex exists with energy 11·5 kJ mol-1 below the Li + HF dissociation limit. These functions are valid for all configuration space. For H2F the surface is two-valued with a line of intersections in the space of C 2v structures. The correct saddle point behaviour for both the symmetric and asymmetric exchange reactions have been reproduced, a feature not previously reproduced by LEPS functions.Keywords
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