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 |
|---|---|
| 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
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Maiti, B., & Schatz, G. C. (2003). Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction. Journal of Chemical Physics, 119(23), 12360-12371. https://doi.org/10.1063/1.1623481