MODELLING THE POTENTIAL ENERGY HYPERSURFACE OF THE HYDROGEN BOND HCN--HF
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Date
1991
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Ohio State University
Abstract
Initial modelling of the intermolecular potential hypersurface of the hydrogen bond dimer HCN--HF is reported. Extensive experimental rovibrational data associated with dimer fundamentals, overtones and combination bands allowed us to obtain a pseudo-triatomic intermolecular potential after averaging over vibrations involving the HCN fragment. This inverted potential was tested by a variational calculation of the bound states. The experimental results used in the inversion are reproduced to high accuracy. Ab-initio potential energy surfaces(MP2, TZ2P) were calculated for similar a model, and the bound states evaluated using the same variational calculation. A comparison of these results will be presented.""
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Author Institution: Chemistry Department, Texas A\&M University