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- W2023307603 abstract "Abstract A calculation of the rate of ISC (intersystem crossing) relaxation at 0 K requires a knowledge of the spin–orbit coupling and the vibrational overlap integrals (Franck‐Condon factors) between the T 1 and S 0 states. At elevated temperatures, the population of the rotational states needs to be taken into account through the overlap of the rotational wavefunctions between the interacting T 1 /S 0 electronic states. Here, we discuss the effect of the ISC singlet–triplet selection rules on the number and magnitude of the rotational overlap factors for the J = 0, 5, and 10 rotational levels of thiophosgene, Cl 2 CS. Of equal importance is the influence of the spin–spin and spin‐rotation coupling on the rotational fragmentation factors and the ISC survival probability. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011" @default.
- W2023307603 created "2016-06-24" @default.
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- W2023307603 date "2010-11-23" @default.
- W2023307603 modified "2023-09-23" @default.
- W2023307603 title "The role of rotational relaxation in the intersystem crossing between a triplet and a singlet electronic state" @default.
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- W2023307603 doi "https://doi.org/10.1002/qua.22766" @default.
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