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:
Geometry optimizations on molecular clusters of the five-membered heterocyclic molecules pyrrole, furane, thiophene, and selenophene were carefully carried out. It is shown that the value of the band gap cannot be related to the bond alternation in the aromatic compounds. However, a correlation of the gap value with the ionization potential of the heteroatom in the ring is found and can be explained by the different stabilizations of the LUMO energy of the heterocycle with respect to the butadiene backbone. The energy band structure including also corrections for the electron correlation effects is reported. The newly developed variational method for the calculation of static polarizabilities of polymers is reviewed and applications to cyclopropene and heteroaromatic derivatives are reported. Finally, a possible approach to treat dynamical polarizabilities of polymers based on perturbation theory is briefly outlined. © 1994 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520210
