Arulmozhiraja, Sundaram; Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi
The vertical absorptionspectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical π→π* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for π→π* transition obtained in the present study, 6.96eV, agrees well with the experimental value, 6.7–6.9eV. Calculated excitation energies along with the...[Show more]
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