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Electric-field gradient calculations for atoms with axial symmetry (1996)

Ho, Tse-Ming ; Chang, Tse-Chiang

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 229-233

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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: Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, O, Al, S, and Cl were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric self-consistent field are found to have axial symmetry of s-d and p-f mixing types. However, the nonequivalence of the three p orbitals also gives rise to ambiguity. © 1996 John Wiley & Sons, Inc.

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

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