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Extended Hückel theory of hydrogen-molecule interactions (1975)

Barriel, J. M. ; Riera, J. M. ; Sanz, F. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 9 (1975), S. 1021-1031

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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: A computational technique within the Extended Hückel frame-work for the calculation of the hydrogen-molecule interaction energy is described. The procedure is ten times faster than the usual diagonalization procedure.The algorithm consists of transforming the generalized secular equation to give a bordered-diagonal matrix secular equation, which is solved by means of an efficient bisection technique.As an example, two problems are discussed: (i) glycine intra-molecular proton transfer process; (ii) interaction of the molecular fragments CH and OH.An atomic SCF Gaussian basis set was used instead of the usual Slater type basis set.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560090609

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