Ab initio investigation of the vibronic structure of the C2H spectrum |
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| Authors: | M Perić Sigrid D Peyerimhoff Robert J Buenker |
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| Institution: | 1. University of Belgrade, Faculty of Science, Institute of Physical Chemistry , Studentski trg 16, P.O. Box 550, 11001, Beograd, Yugoslavia;2. Universit?t Bonn, Institut für Physikalische und Theoretische Chemie , Wegelerstra?e 12, D-5300, Bonn 1, Federal Republic of Germany;3. Lehrstuhl für Theoretische Chemie , Bergische Universit?t-Gesamthochschule Wuppertal , Gau?stra?e 20, D-5600, Wuppertal 1, Federal Republic of Germany |
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| Abstract: | A purely ab initio study of the vibronic structure of the X 2Σ+, A 2Π system of C2H is presented. An approach is developed for a simultaneous treatment of three electronic states coupled via the bending and C-C stretching vibrations. On the basis of the results of the present calculations, it is possible to reliably interpret previous experimental findings. |
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