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Digitale Medien

CNDO/2 and MINDO/2 energy band structures of some homopolynucleotides (1973)

Suhai, S. ; Ladik, J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 547-560

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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: The all-valence electron band structures of the periodic DNA models polyC, polyT, and polyA have been calculated with the aid of the CNDO/2 and MINDO/2 crystal orbital (CO) method.According to the obtained results the valence and conduction bands are always of π type. The widths of the bands are usually larger in the CNDO case, than those obtained for the same systems in the PPP CO approximation. On the other hand the MINDO results show similar widths as the PPP ones. The forbidden bandwidths are by 3-4 eV larger in the CNDO/2 case, than in the PPP one, while the MINDO/2 CO method has resulted in similar gaps like the PPP calculation.

Zusätzliches Material: 3 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070310

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