Ab initioinvestigation of the vibronic structure of the C2H spectrum
- 1 November 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 71 (4) , 673-691
- https://doi.org/10.1080/00268979000102061
Abstract
Potential surfaces for the three lowest-lying electronic states of C2H (1 2A′, 2 2A′ and 1 2A″) calculated by means of the ab initio MRD-CI method are transformed into their adiabatic counterparts. Three simple approaches for determination of diabatic transformation are investigated. Diabatic potentials and electronic transition moments obtained as functions of the C-C bond length and the bond angle represent a suitable basis for the calculation of vibronic energy levels and probabilities for transitions between them.Keywords
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