The vertical absorption spectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for transition obtained in the present study, , agrees well with the experimental value, . Calculated excitation energies along with the oscillator strengths clarify that the main excitation in VC is the excitation. Contrary to the earlier theoretical reports, the results obtained here support that the C–Cl bond dissociation takes place through the state.
Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study
Sundaram Arulmozhiraja, Ryoichi Fukuda, Masahiro Ehara, Hiroshi Nakatsuji; Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study. J. Chem. Phys. 21 January 2006; 124 (3): 034312. https://doi.org/10.1063/1.2162539
Download citation file: