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Analytical potentials for triatomic molecules from spectroscopic data V. Application to HOX (X=F, Cl, Br, I)

Murrell, J. N., Carter, S., Mills, I. and Guest, M. F. (1979) Analytical potentials for triatomic molecules from spectroscopic data V. Application to HOX (X=F, Cl, Br, I). Journal of Molecular Physics, 37 (4). pp. 1199-1222. ISSN 0026-8976

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To link to this article DOI: 10.1080/00268977900100881

Abstract/Summary

Analytical potential energy functions are reported for HOX (X=F, Cl, Br, I). The surface for HOF predicts two metastable minima as well as the equilibrium configuration. These correspond to HFO (bent) and OHF (linear). Ab initio calculations performed for the HOF surface confirm these predictions. Comparisons are drawn between the two sets of results, and a vibrational analysis is undertaken for the hydrogen bonded OHF species. For HOCl, one further minimum is predicted, corresponding to HClO (bent), the parameters for which compare favourably with those reported from ab initio studies. In contrast, only the equilibrium configurations are predicted to be stable for HOBr and HOI.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7338
Publisher:Taylor and Francis

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