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:
Using the newly developed discrete variant of the k · p perturbation theory for linear chains an expression is derived for the dispersion interaction between two infinite chains valid for both insulating and metallic polymers. It is shown that the formally divergent dispersion energy is also finite for metallic systems, but it may be considerably enhanced in polymers with partly filled bands as compared with insulting ones. The accuracy of the proposed k · p expansion is investigated on model chains through comparisons with direct ab initio Hartree-Fock crystal orbital calculations. Applying second order perturbation theory an explicit formula in terms of band parameters is given for the numerical calculation of the dispersion energy.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560200310
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