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The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+

Bowman, J.M., Huang, X.C., Harding, L.B. and Carter, S. (2006) The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+. Molecular Physics, 104 (1). pp. 33-45. ISSN 0026-8976

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To link to this item DOI: 10.1080/00268970500373296

Abstract/Summary

Extensions to the code MULTIMODE to obtain rovibrational wave functions and properties are described. An application of these new capabilities is made to a calculation of the Franck-Condon factors for photoionization of CF3 to CF3+. These calculations make use of a new, full-dimensional ab initio potential energy surface, which is also described here.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11050
Uncontrolled Keywords:THEORETICAL CALCULATION, WAVE-FUNCTIONS, BASIS-SETS, ENERGIES, SPECTRA, CODE, INTENSITIES, RADICALS, AMMONIA, C2D

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