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Application of the recursion method to the study of the end effects on the bond length alternation in polyacetylene (1989)

Suzuki, Masato ; Imamura, Akira

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 35 (1989), S. 613-628

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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: We describe how the local equilibrium electronic structure in a large system can be determined by using the recursion method of Haydock. By applying this method to the polyacetylene molecule, the energies of each atomic site and the forces acting on each bond are estimated and the equilibrium structure near the end of polyacetylene is determined. It is found out that the degree of localization of π electrons and the bond length alternation become stronger near the end of the polyacetylene molecule.

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560350504

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