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Regularities of the processes of radiationless conversion in polyatomic molecules
Author(s) -
Plotnikov V. G.
Publication year - 1979
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.560160311
Subject(s) - internal conversion , chemistry , molecule , polyatomic ion , multiplicity (mathematics) , molecular orbital , atomic physics , reaction rate constant , electron , computational chemistry , atomic orbital , chemical physics , physics , quantum mechanics , kinetics , mathematics , organic chemistry , mathematical analysis
The processes of radiationless conversion in aromatic and heteroaromatic molecules are investigated theoretically. The values of constant rates of internal conversion are calculated. The theoretical estimation of constant rates of S – T conversion aromatic hydrocarbon molecules and in their carbonyl‐, thiocarbonyl‐, and nitroderivatives and in azaheterocyclic molecules are given. The S ‐ T conversion probability between the states of different orbital nature ( n π* and ππ*) is equal to ca. 10 10 –10 11 sec −1 that is two to four orders higher than the conversion probability between the states of the same orbital nature. It is shown that the process of T ‐ S conversion may be described in the second and in the highest orders of perturbation theory. The luminescent characteristics of molecules are connected with the relative position of electron states of different orbital nature and multiplicity and conversion characteristics.