Vibronic-spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin |
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| Authors: | E A Gastilovich S A Serov N V Korol’kova V G Klimenko G Rauhut |
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| Institution: | 1. State Scientific Center of the Russian Federation “Karpov Research Institute of Physical Chemistry”, Moscow, 103064, Russia
2. Institut für Theoretische Chemie, Universit?t Stuttgart, D-70569, Stuttgart, Germany
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| Abstract: | The squared dipole moments (P 0R )2 of vibronic transitions caused by vibronic-spin-orbit coupling along the coordinates of out-of-plane vibration modes R were calculated for the triplet ππ* electronic states (with u and g types of orbital symmetry) in a 1,3,6,8-tetrachlorodibenzo-p-dioxin (αβTCDD) molecule. Special features of distribution (P 0R )2 over R related to transitions from various sublevels of triplet states are ascertained. The obtained data made it possible to infer that the observed fine-structure phosphorescence spectrum of an αβTCDD solid solution corresponded to the 3 A g →S 0 and to eliminate a certain ambiguity in interpreting the vibronic structure of this spectrum. |
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