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:
In an attempt to apply band-structure calculations to polymers with “reduced” symmetries, and simultaneously to examine some of the causes of band gaps in semiconducting polymers, two types of symmetry reduction are applied on the all-trans polyacetylene chain. Using a neighboring-segment approximation the consequent perturbations were used to calculate changes to the band structure of the undistorted chain and the energy gaps compared with those obtained from a direct calculation on the distorted polymer.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180404
