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Method of complex molecular orbitals (1974)

Hendekoviá, J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 799-816

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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: In the spirit of Löwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secular equations is described and numerical results, obtained in the minimal basis set, are reported for the N2 and CO molecule. Resulting ground state energies are close to the energies of the CI calculations with the same set of orbitals.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080515

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