Ab initio study of the electronic spectrum of C 2H 2+. : II. Stretching potential energy surfaces for low-lying doublet electronic states

Abstract

Results of ab initio MRD-CI calculations of the symmetric C–H, antisymmetric C–H and C–C potential energy curves for low-lying doublet electronic states of the acetylene cation are presented. Process of dissociation of C 2H 2 + out of the electronic states considered into the corresponding CH+CH + fragments is studied. The results of these calculations are employed in the subsequent work to interpret and predict the global structure of the spectra involving the species considered.