Full-dimensional analytical ab initio potential energy surface of the ground state of HOI |
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Authors: | de Oliveira-Filho Antonio G S Aoto Yuri A Ornellas Fernando R |
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Affiliation: | Departamento de Qui?mica Fundamental, Instituto de Qui?mica, Universidade de Sa?o Paulo, Av. Prof. Lineu Prestes, 748, Sa?o Paulo, Sa?o Paulo, 05508-000, Brazil. oliveira@iq.usp.br |
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Abstract: | Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol(-1). The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm(-1). |
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