ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520208
