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Digitale Medien

SC-MEH-CI calculations on the (NH4) 4CuCl6 (D2h) cluster in (NH4)2CuCl4 (1992)

Boudreaux, E. A. ; Baxter, E. ; Chin, K.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 543-550

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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: Calculations of electronic structure and bonding via the SCMEH-MO method with limited Cu 3d, 4s, and 4p configuration interaction, have been carried out on the tetragonally coordinated (D2h symmetry) CuCl6(NH4)4 structural cluster unit in crystalline (NH4)2CuCl4. The results are compared with those of other calculations. The calculated electronic spectrum, electric field gradient (EFG), and magnetic data are compared with experiment. © 1992 John Wiley & Sons, Inc.

Zusätzliches Material: 6 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560440849

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