title: Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.
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).
authors.affiliation: Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo, São Paulo, 05508-000, Brazil. oliveira@iq.usp.br
authors.forename: Antonio G S
authors.initials: AG
authors.lastname: de Oliveira-Filho
authors.forename: Yuri A
authors.initials: YA
authors.lastname: Aoto
authors.forename: Fernando R
authors.initials: FR
authors.lastname: Ornellas