Study of ab initio molecular data for inelastic and reactive collisions involving the H{sub 3}{sup +} quasimolecule

The lowest two ab initio potential energy surfaces (PES), and the corresponding nonadiabatic couplings between them, have been obtained for the H{sub 3}{sup +} system; the molecular data are compared to those calculated with the diatomic in molecules (DIM) method. The form of the couplings is discus...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2004-12, Vol.121 (23)
Main Authors: Barragan, P., Errea, L.F., Macias, A., Mendez, L., Rabadan, I., Riera, A., Lucas, J.M., Aguilar, A., Departament de Quimica Fisica, Universitat de Barcelona, CeRQT-PCB. C/ Marti i Franques, 1. 08028-Barcelona
Format: Article
Language:English
Subjects:
CHARGE EXCHANGE
HYDROGEN
HYDROGEN IONS 3 PLUS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ION-ATOM COLLISIONS
ION-MOLECULE COLLISIONS
MOLECULAR STRUCTURE
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The lowest two ab initio potential energy surfaces (PES), and the corresponding nonadiabatic couplings between them, have been obtained for the H{sub 3}{sup +} 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1814936