Ab initio CI study of the vibrational structure of the 1 1Σ- (1 1a") ←x and 1 1∆ (2 la’2 la") ←x electronic transitions in HCN and DCN

Abstract

The results of an ab initio CI study of the vibrational/vibronic structure of the 11Σ- (1 1A") ←X and 11∆ (2 lA’2 lA") electronic transitions in HCN and DCN are presented. Calculated band positions and intensity distributions within the band progressions are compared with corresponding experimental data. While the theoretical results for the lA" ←X transition reproduce well the structure of the observed A-X spectrum, they place doubt on the Bickel-Innes interpretation of the B-X band system in terms of transitions to the same excited electronic state but accompanied by excitation of a single quantum of the C-H stretching vibrational mode. © 1988 Taylor & Francis Group.