Abstract
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.
Original language | English |
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Pages (from-to) | 12360-12371 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 23 |
DOIs | |
Publication status | Published - Dec 15 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry