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Digitale Medien

Ab initio Hartree-Fock approach to the study of polymers: Application to polyacetylenes (1984)

Dovesi, Roberto

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 197-212

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: An ab initio Hartree-Fock method devoted to the study of polymers is presented, truncation criteria for the exchange and the Coulomb series are discussed, and it is shown that the error in the total energy evaluation can be reduced to below 0.0001 a.u./cell with little computational effort. Results for six polyacetylene isomers are presented and compared with previous ab initio data obtained using the same basis set. In agreement with the experimental findings, the alternating all-trans structure is the most stable.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560260205

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