Ab initioCI study of the vibrational structure of the 11Σ−(11A″)←Xand 11Δ (21A′, 21A″)←Xelectronic transitions in HCN and DCN

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Abstract
The results of an ab initio CI study of the vibrational/vibronic structure of the 1 1Σ− (1 1 A″)←X and 1 1Δ (2 1 A′, 2 1 A″)←X 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 1A″←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.