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Non‐radiative deactivation of molecules. II. Theoretical study of the internal conversion rates in azulene
Author(s) -
Gustav Klaus,
Storch Michael
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380102
Subject(s) - azulene , internal conversion , radiative transfer , chemistry , context (archaeology) , molecule , reaction rate constant , atomic physics , photochemistry , computational chemistry , physics , kinetics , quantum mechanics , organic chemistry , spectral line , paleontology , biology
Based on completely optimized molecular geometries of the photophysically relevant electronic states, the corresponding vibrational energies and wave functions and the theoretical rate constants for the internal conversion processes of azulene within the S p , term system are presented. The influence of the promoting and accepting modes on the radiationless deactivation rates is discussed. An analysis of the active nonradiative modes is given. In context with the respective theoretical radiative rates, the efficiency of the different azulene fluorescences is interpreted.