Analytical potentials for triatomic molecules from spectroscopic data |
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| Authors: | S. Farantos E.C. Leisegang J.N. Murrell K. Sorbie J.J.C. Texeira-Dias A.J.C. Varandas |
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| Affiliation: | 1. School of Molecular Sciences, University of Sussex , Brighton , BN1 9QJ , U.K.;2. Laboratorio Quimico , Universidade de Coimbra , Portugal |
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| Abstract: | A general procedure has been developed for constructing analytical potential functions for triatomic molecules which have more than one minimum, these minima not necessarily being related by symmetry. Explicit potentials have been derived for the ground states of HO2, SO2 and ClO2. For HO2 a linear hydrogen bonded structure O-H----O is predicted as a metastable species. In the case of SO2 a second minimum corresponding to the species SOO is predicted and ab initio calculations at the SCF MO double-zeta level have been made to establish the geometry and energy of this. For ClO2 it has been assumed that the spectroscopically observed states of OClO and ClOO are separate minima on the same surface. |
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