Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.

@article{Arulmozhiraja2006ElectronicSA,
  title={Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.},
  author={Sundaram Arulmozhiraja and Ryoichi Fukuda and Masahiro Ehara and Hiroshi Nakatsuji},
  journal={The Journal of chemical physics},
  year={2006},
  volume={124 3},
  pages={034312}
}
The vertical absorption spectrum and photodissociation mechanism of vinyl chloride (VC) were studied by using symmetry-adapted cluster configuration interaction theory. The important vertical pi --> pi* excitation was intensively examined with various basis sets up to aug-cc-pVTZ augmented with appropriate Rydberg functions. The excitation energy for pi --> pi* transition obtained in the present study, 6.96 eV, agrees well with the experimental value, 6.7-6.9 eV. Calculated excitation energies… CONTINUE READING

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