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Electronic excitations of fluoroethylenes

Arulmozhiraja, Sundaram; Ehara, Masahiro; Nakatsuji, Hiroshi


Several lowest-lying singlet electronic states of vinyl fluoride, trans-, cis-, and 1,1-difluoroethylene, trifluoroethylene, and tetrafluoroethylene were investigated by using symmetry-adapted cluster configuration interaction theory. Basis sets up to Dunning's aug-cc-pVTZ augmented with appropriate Rydberg functions were utilized for the calculations. Calculated excitation energies show a good agreement with the available experimental values. Even in the troublesome pi-->pi(*) transitions, the...[Show more]

CollectionsANU Research Publications
Date published: 2007-01-25
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2428296


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