A nonradiative intersystem crossing S(ππ*) ↝ T(ππ*) transition in dibenzo-p-dioxin

Autor:	R. N. Nurmukhametov, E. A. Gastilovich, N. V. Korol’kova, V. G. Klimenko
Rok vydání:	2008
Předmět:	Physics Vibronic coupling Intersystem crossing Molecular vibration Quantum yield State (functional analysis) Singlet state Atomic physics Coupling (probability) Atomic and Molecular Physics and Optics Symmetry (physics) Electronic Optical and Magnetic Materials
Zdroj:	Optics and Spectroscopy. 105:820-828
ISSN:	1562-6911 0030-400X
DOI:	10.1134/s0030400x08120035
Popis:	The probability of the nonradiative S-T intersystem crossing in dibenzo-p-dioxin is theoretically studied using a model for the vibronically induced spin-orbit coupling between electronic states and taking into account all out-of-plane vibrational modes. Several symmetry variants for the lowest S 1(ππ*) singlet state are considered. In the case of g symmetry of this state, a provision is made for the possibility of its vibronic coupling with the nearest dipole-active singlet 1 B 2u ππ* state. The rate constants K ST of the S 1 ↝ T(ππ*) transitions to the T 1(3 B 3g ) state are estimated taking into account several intermediate triplet T m (ππ*) states of g and u symmetry. For different symmetry types of the S 1 state, the effect of K ST on the fluorescence quantum yield ϕfl is discussed. The 1 B 3g symmetry state is found to be the lowest S 1 state. It is found that the main contribution to K ST is made by the S 1(1 B 3g ) ↝ T 4(3 A g ) transition.
Databáze:	OpenAIRE
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