A new procedure to study intersystem crossing effects in bimolecular reaction dynamics was developed and applied to the O+H2 reaction. The required spin-orbit coupling matrix elements were computed using a truncated and decoupled four-state basis and these spin-orbit matrix elements were fitted to obtain smooth coupling surfaces in full dimensionality for the first time. In addition, a novel mixed representation for performing the TSH calculations was introduced.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry