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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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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 6 Tab.

Type of Medium: Electronic Resource

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

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