TY - JOUR
T1 - Intersystem crossing at singlet conical intersections
AU - Cogan, Semyon
AU - Haas, Yehuda
AU - Zilberg, Shmuel
N1 - Funding Information:
This research was supported by The Israel Science Foundation founded by The Israel Academy of Sciences and Humanities. The Minerva Farkas Center for Light Induced Processes is supported by the Minerva Gesellschaft mbH.
PY - 2007/8/15
Y1 - 2007/8/15
N2 - The energy of the lowest triplet state of organic molecules is intermediate between the ground state and the first excited singlet. At the S1/S0 conical intersection, the two singlet states are degenerate. It is shown that for some molecules (ethylene, benzene, toluene and pyrrole) the T1 state is also degenerate with the two singlet states. Moreover, the spin orbit coupling matrix element at this structure is necessarily large, so that intersystem crossing can be quite efficient. If the lowest triplet state is repulsive (as in the studied molecules) it may significantly contribute to the dissociation yield under certain experimental conditions.
AB - The energy of the lowest triplet state of organic molecules is intermediate between the ground state and the first excited singlet. At the S1/S0 conical intersection, the two singlet states are degenerate. It is shown that for some molecules (ethylene, benzene, toluene and pyrrole) the T1 state is also degenerate with the two singlet states. Moreover, the spin orbit coupling matrix element at this structure is necessarily large, so that intersystem crossing can be quite efficient. If the lowest triplet state is repulsive (as in the studied molecules) it may significantly contribute to the dissociation yield under certain experimental conditions.
KW - Conical intersection
KW - Ethylene
KW - Intersystem crossing
KW - Photo-dissociation
KW - Pyrrole
KW - Spinorbit coupling
KW - Toluene
UR - http://www.scopus.com/inward/record.url?scp=34447635879&partnerID=8YFLogxK
U2 - 10.1016/j.jphotochem.2007.02.005
DO - 10.1016/j.jphotochem.2007.02.005
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AN - SCOPUS:34447635879
SN - 1010-6030
VL - 190
SP - 200
EP - 206
JO - Journal of Photochemistry and Photobiology A: Chemistry
JF - Journal of Photochemistry and Photobiology A: Chemistry
IS - 2-3
ER -