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Theory of Exciton Dissociation in Molecular Crystals at the Interface of a Metal
Author(s) -
Singh J.,
Baessler H.
Publication year - 1974
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.2220620114
Subject(s) - anthracene , exciton , dissociation (chemistry) , metal , crystal (programming language) , aluminium , wave function , singlet state , molecule , materials science , computational chemistry , chemistry , chemical physics , molecular physics , condensed matter physics , atomic physics , photochemistry , physics , organic chemistry , metallurgy , computer science , excited state , programming language
The phenomenon of dissociation of anthracene singlet excitons at the interface of the crystal and an aluminium metal layer has been treated quantitatively applying the configuration interaction scheme. HMOs are used as the wave functions of anthracene molecule. Calculated values of the rate constants are two orders of magnitude lower than the experimental ones. This discrepancy has mainly been attributed to the use of HMOs in the calculations. It has been suggested, on the basis of the results obtained for a different set of MOs, that the agreement between theory and experiment would improve by using proper molecular wave functions.