Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C<inf>2</inf>H radical

Abstract

The results of an extensive CI treatment for the three lowest-lying electronic states 12A′, 22A′ and 12A″ of C2H are reported. Two-dimensional C-C stretching/bending potential surfaces for these species are calculated. Electronic dipole and transition moments are computed as a function of the bond angle and the C-C bond length. The results serve as a starting point in a theoretical analysis of the rovibronic structure of the long-wavelength spectra of C2H. © 1989 Springer-Verlag.