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:
A new formulation of the eigenvector equations for certain polymeric molecules is given. The electronic bands for the infinite molecules are deduced. For the finite molecules, the use of ghost molecules allows an exact specialization of the infinite to the finite eigenvector equations. The complete solution of the equations depends on the solution of a simple transcendental equation. Approximate solutions of this equation are given that bracket the accurate solutions so that, for molecules with many repeated moieties, the approximations become good. The general theory is illustrated by applications to the chrysene series and to the polyphenyls. © 1993 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560450204
