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Alternating charge densities, peierls distortion, and charge‐conjugation symmetry in correlated one‐dimensional diatomic systems
Author(s) -
Kuprievich Victor A.
Publication year - 1994
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.560520208
Subject(s) - diatomic molecule , charge (physics) , chemistry , ionic bonding , relaxation (psychology) , symmetry (geometry) , ground state , distortion (music) , atomic physics , condensed matter physics , range (aeronautics) , electron , molecular physics , physics , ion , quantum mechanics , materials science , molecule , social psychology , psychology , amplifier , geometry , mathematics , optoelectronics , organic chemistry , cmos , composite material
The full‐optimized‐ APSG approach based on the MC SCF technique is developed and applied to study ground‐state properties of one‐dimensional correlated systems. The effects of electron–electron interactions and bond relaxation are considered for the conjugated diatomic polymer; charge distribution and bond relaxation are calculated for the N = 50 chain within a wide range of site energy and e – e integral modulation involving the case of alternancy symmetry for diatomic systems. With relation to the results obtained, the problem of the neutral–ionic transition in mixed‐stack crystals is discussed. © 1994 John Wiley & Sons, Inc.