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 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction. / Maiti, Biswajit; Schatz, George C.
In: Journal of Chemical Physics, Vol. 119, No. 23, 15.12.2003, p. 12360-12371.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction
AU - Maiti, Biswajit
AU - Schatz, George C
PY - 2003/12/15
Y1 - 2003/12/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0346688937&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0346688937&partnerID=8YFLogxK
U2 - 10.1063/1.1623481
DO - 10.1063/1.1623481
M3 - Article
AN - SCOPUS:0346688937
VL - 119
SP - 12360
EP - 12371
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 23
ER -