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Third-order many-body perturbation theory for intermolecular interactions. I. Hartree-Fock level (1997)

Surján, Péter R. ; Pérez Del Valle, C. ; Lain, Luis

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 64 (1997), S. 43-51

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ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A zero-order wave function of a dimer is defined as the antisymmetrized product of monomer Hartree-Fock wave functions. A symmetry-adapted many-body perturbation theory is developed up to the third order to obtain interaction energies at the Hartree-Fock level. Correlation effects are accounted for at the second order. The theory is based on second quantization to ensure full symmetry forcing. Intermolecular overlap effects are handled by the biorthogonal formulation. Test calculations on dimers of He, H2, HF, and water show that the third-order results are very accurate. No “instability” due to the use of biorthogonal orbitals was observed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 43-51, 1997

Zusätzliches Material: 3 Ill.

Materialart: Digitale Medien

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Dressed potential energy surface of the hydrogen molecule in high-frequency Floquet theory (1998)

Pérez Del Valle, C. ; Lefebvre, R. ; Atabek, O.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 70 (1998), S. 199-203

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ISSN: 0020-7608

Schlagwort(e): alignment ; intense fields, dressed molecular states ; Floquet theory ; hydrogen molecule ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The potential energy surface resulting from the application of the high-frequency Floquet theory to the hydrogen molecule coupled to a linearly polarized field is determined. The method uses a standard quantum chemistry program. It is found that the anisotropy of the surface is more pronounced than in the case of the hydrogen molecular cation. This is indicative of a strong propensity for an alignment of the internuclear axis in the direction of the applied field. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 199-203, 1998

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

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