Spin-orbit ab initio investigation of the photolysis of bromoiodomethane.

  title={Spin-orbit ab initio investigation of the photolysis of bromoiodomethane.},
  author={Ya-Jun Liu and Devarajan Ajitha and J. W. Krogh and Alexander N Tarnovsky and Roland Lindh},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  volume={7 4},
The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect… CONTINUE READING

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