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 bands of orbital energies for several polymeric species of alternant hydrocarbon are calculated. From these, the densities of states are graphed. By integration over the bands, the slope of the asymptotic line for the energy is calculated and compared with the energies of members of the same series calculated directly. For some series, the second, constant, term in the asymptotic line can also be calculated theoretically and compared with that derived from the molecular energies. The results for some related series indicate that for long molecules the number of Kekulé structures does not influence the major term in the energy. The extension of the argument to twodimensional arrays of hexagons is indicated and some results reported. © 1993 John Wiley & Sons, Inc.
Additional Material:
15 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560450306
Permalink
