Angular momentum dependence of first- and second-order singlet-triplet interactions in polyatomic molecules

Formulas for the angular momentum dependence of the interaction matrix elements between rotating, nearly degenerate singlet and triplet electronic states are derived for the following conditions: (i) the interaction is first order, involving direct spin-orbit coupling of the states; (ii) the interac...

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Published in:The Journal of chemical physics 1973-04, Vol.58 (8), p.3324-3330
Main Authors: Stevens, Charles G., Brand, John C. D.
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Language:English
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description Formulas for the angular momentum dependence of the interaction matrix elements between rotating, nearly degenerate singlet and triplet electronic states are derived for the following conditions: (i) the interaction is first order, involving direct spin-orbit coupling of the states; (ii) the interaction is second order, occurring by a vibronic spin-orbit mechanism with vibronic coupling in the singlet or triplet manifold; and (iii) the interaction is second order, occurring by a spin-rotation mechanism in which the interacting singlet and triplet states are coupled to the manifold of intermediate states by spin-orbit and orbital-rotation coupling. Possible applications of these formulas are discussed.
doi_str_mv 10.1063/1.1679659
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title Angular momentum dependence of first- and second-order singlet-triplet interactions in polyatomic molecules
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