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Exciton States in 1,2,4,5‐Tetrachlorobenzene Crystals and Dimers
Author(s) -
Davidovich M. A.
Publication year - 1980
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220980239
Subject(s) - dimer , singlet state , exciton , chemistry , crystal (programming language) , singlet fission , crystallography , molecular physics , atomic physics , condensed matter physics , physics , excited state , organic chemistry , computer science , programming language
A calculation of the exciton interactions of the lowest triplet and singlet states in 1,2,4,5‐tetrachlorobenzene crystals and dimers is described. The results, including the effect of vibrations on the electronic interactions, are: (a) The splittings of the triplet and singlet dimer states for the equivalent dimer, located along the shortest crystal axis a , are, respectively, 4 and 16 cm −1 ; for the inequivalent dimer, located at the inequivalent sites in the unit cell, they are 0.01 and −0.4 cm −1 , respectively. (b) The triplet band structure is essentially one‐dimensional. The triplet bandwidth and Davydov splitting are, respectively, 8 and −0.04 cm −1 . (c) The crystal singlet Davydov splittings range from 2 cm −1 , for k ‖ a −1 , to 11 cm –1 , for k ‖ c −1 . The values obtained for the triplet interactions are one order of magnitude larger than the experimental ones. Possible reasons for this discrepancy are discussed. No experimental values on the singlet interactions are available for comparison.