Theoretical study of the electronic transition moment for the d 3IIga 3IIu band system of the C2 molecule |
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Authors: | Monika Zeitz Sigrid D Peyerimhoff Robert J Buenker |
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Institution: | Lehrstuhl für Theoretische Chemie der Universität Bonn, D-5300 Bonn, Germany;Lehrstuhl für Theoretische Chemie der Gesamthochschule Wuppertal, D-5600 Wuppertal 1, Germany |
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Abstract: | Large scale ab initio SCF and CI calculations are employed to study the potential curves for the d 3IIg, a 3IIu and X1Σ+g states of the C2 radical. The electronic transition moment Re′e″ for the Swan bands (d 3IIga 3IIu) is calculated in various AO and MO basis sets as a function of the internuclear CC distance. The form of the Σ|Re′e″|2 curve is in very good agreement with that obtained recently from measurements of Danylewych and Nicholls and Tatarczyk et al.; the calculated value for Σ|Re′e″2 at 2.44 bohr is found to be 5.2 au2 compared to the most recent experimental values of |Re(roo)|2 = 3.57 au2 of Tatarczyk et al. |
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