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Digitale Medien

Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments (1994)

Pluta, Tadeusz ; Noga, Jozef ; Bartlett, Rodney J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 52 (1994), S. 379-393

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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 CCSDT-1 method is used to calculate electric dipole, quadrupole, and octopole moments for the HF and H2O molecule and the F- anion, together with the associated higher-order polarizabilities. All multipole moments are computed as expectation values. Externally perturbed moments are used to determine the components of the electric tensors of second and higher order. It is shown that the correlated electric moments are in good agreement with experiment and that they may be used to obtain the electric polarizability and hyperpolarizability tensors in an effective way. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 5 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560520837

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