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First π‐electron transitions in finite polymethine chains
Author(s) -
Repyakh Irina
Publication year - 1996
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/(sici)1097-461x(1996)57:5<913::aid-qua11>3.0.co;2-y
Subject(s) - annulene , character (mathematics) , spectral line , triad (sociology) , electron , chemistry , electronic structure , chain (unit) , computational chemistry , molecular physics , condensed matter physics , physics , quantum mechanics , mathematics , psychology , geometry , psychoanalysis
In the present article, polymethine and annulene electronic spectra are described in a unique way by means of the Pariser‐Parr‐Pople method. The analytical expressions were derived for the first π‐electron transitions energies. The character of the annulene spectra, like the character of the open‐chain spectra, was shown to be dependent on the ratio between electron and site numbers. The Dahne's triad theory and the existence of finite energy gap in polymethines are discussed. © 1996 John Wiley & Sons, Inc.