Minimum total energy calculations for conjugated polymer chains.

Autor:	Rossi, Giuseppe
Předmět:	POLYMERS POLYACETYLENES FORCE & energy
Zdroj:	Journal of Chemical Physics; 3/1/1991, Vol. 94 Issue 5, p4031, 11p
Abstrakt:	Results from a set of minimum energy calculations performed for the Su Schrieffer Heeger Hamiltonian for trans-polyacetylene are presented. We fix the occupation numbers of the electronic states and look for the bond geometry which minimizes the total energy. The usual nonlinear solutions (polarons, solitons) are recovered for appropriate sets of occupation numbers of the electronic states. We study the spectrum of excited states and the properties of the model in the case of arbitrary doping. The situation where the original SSH Hamiltonian is modified in such a way as to account for the intrinsic periodicity of the monomeric units of conjugated polymers without a degenerate ground state is also examined. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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