Study of ab initio molecular data for inelastic and reactive collisions involving the H3+ quasimolecule

P Barragán; L F Errea; A Macías; L Méndez; I Rabadán; A Riera; J M Lucas; A Aguilar

doi:10.1063/1.1814936

Study of ab initio molecular data for inelastic and reactive collisions involving the H3+ quasimolecule

J Chem Phys. 2004 Dec 15;121(23):11629-38. doi: 10.1063/1.1814936.

Authors

P Barragán¹, L F Errea, A Macías, L Méndez, I Rabadán, A Riera, J M Lucas, A Aguilar

Affiliation

¹ Laboratorio Asociado al CIEMAT de Física Atómica y Molecular en Plasmas de Fusión, Departamento de Química, Universidad Autónoma de Madrid, 28049-Madrid, Spain.

PMID: 15634128
DOI: 10.1063/1.1814936

Abstract

The lowest two ab initio potential energy surfaces (PES), and the corresponding nonadiabatic couplings between them, have been obtained for the H3+ system; the molecular data are compared to those calculated with the diatomic in molecules (DIM) method. The form of the couplings is discussed in terms of the topology of the molecular structure of the triatomic. The method of Baer is employed to generate "diabatic" states and the residual nonadiabatic couplings are calculated. The ab initio results for these are markedly different from the corresponding DIM data, and show the need to consider the third PES.