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Half-Projected and Projected Hartree-Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems (1973)

Smeyers, Yves G. ; Doreste-Suarez, L.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 687-698

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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 half-projected Hartree-Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants, which contains only spin eigenfunctions with even quantum number. Using a self-consistent procedure based on the generalized Brillouin's theorem, the RHF, HPHF and PHF functions are deduced for the ground states of the Li-, Be, B+, and C2+ systems, in a limited basis set. It is found that the HPHF function yields better energy values than the RHF function, very close to that of the PHF one. The HPHF scheme seems thus to be useful as a substitute for the PHF model, specially in the case of large electronic systems in which the latter method becomes unmanageable.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070406

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Digitale Medien

Half-projected and projected Hartree-Fock calculations for singlet ground states. II. Lithium hydride (1974)

Smeyers, Yves G. ; Delgado-Barrio, G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 733-743

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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: The half-projected Hartree-Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants which contains only spin eigenstates with even spin quantum numbers. The possible uses of such an approach for determining molecular properties are investigated computing the potential energy curve, binding energy, force constant, and dipole moment variation corresponding to the lithium hydride ground state. Full projected and restricted Hartree-Fock calculations (PHF and RHF) are performed simultaneously for comparison purposes. It is found that the HPHF model yields very satisfactory results, very close to those of the PHF scheme. Both models predict properly the molecular behavior as a function of nuclear separation, whereas the RHF one fails. A discussion is given in terms of configuration equivalents. It is concluded that the HPHF scheme seems to be useful for determining molecular properties specially in the case of large systems in which the more sophisticated methods are unmanageable.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080508

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