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Spin-orbit Coupling and Intersystem Crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP Study

✍ Scribed by Ling-Ling LÜ; Xin-Wen LIU; Kun YUAN; Yong-Cheng WANG; Han-Qing WANG

Book ID
102102872
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
181 KB
Volume
25
Category
Article
ISSN
0256-7660

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✦ Synopsis

The intersystem crossing channels of gaseous 4H-pyran-4-thione were investigated using the CASSCF//TD-B3LYP methods and group theory. Using the effective one-electron spin-orbit Hamiltonian, the strengths of spin-orbit coupling were estimated, which plays an essential role in the spin transitions between different spin states. Calculated results show that phosphorescence and non-radiative decay via intersystem crossing to the S 0 state are concurrent processes occurring at the T 1 state. A rapid depletion of the S 1 state via intersystem crossing to the T 1 state can be mediated by the T 2 state, if spin relaxation is fast within the triplet levels. Our calculated results are in close agreement with experimental observations.

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