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Shape and location of multiple charge carriers in linear π‐electron systems
Author(s) -
Nychyporenko Oleg S.,
Melnyk Olga P.,
Viniychuk Olexandr O.,
PinchukRugal Tetiana M.,
Brusentsov Volodymyr A.,
Pavlenko Elena L.,
Dmytrenko Oksana P.,
Kulish Nikolay P.,
Kachkovsky Olexiy D.
Publication year - 2013
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.24585
Subject(s) - electron , charge (physics) , charge carrier , physics , atomic physics , statistical physics , chemical physics , condensed matter physics , quantum mechanics
We have performed a quantum‐mechanical study of a series of neutral polyenes, their multiply charged ions, and related ionic polymethines with a closed electron shell, using different methods/basis with/without electron correlations. The study shows that a multiple injection of charge carriers into a collective system of π‐electrons causes a formation of distinctive electron levels in the energy gap along with a simultaneous regular gap shift in accordance to the number of injected carriers. Each charge generates its own solitonic electron density alternation wave on adjacent carbon atoms, as well as similar bond length and valence angle alternation waves. Established regularities in charge distribution and variations of bond lengths and valence angles may be used in the molecular design of organic semiconducting materials. © 2013 Wiley Periodicals, Inc.