On the location of conical intersections in CH2BrCl using MS-CASPT2 methods.

@article{Rozgonyi2006OnTL,
  title={On the location of conical intersections in CH2BrCl using MS-CASPT2 methods.},
  author={Tam{\'a}s Rozgonyi and Leticia Gonz{\'a}lez},
  journal={The journal of physical chemistry. A},
  year={2006},
  volume={110 34},
  pages={10251-9}
}
Multiconfigurational second-order perturbation theory has been employed to calculate two-dimensional potential energy surfaces for the lowest low-lying singlet electronic states of CH2BrCl as a function of the two carbon-halogen bonds. The photochemistry of the system is controlled by a nonadiabatic crossing occurring between the A and B bands, attributed… CONTINUE READING