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A comparative study of multiple scattering calculations on CrF63- (1978)

Kai, Aldwyn Tang ; Larsson, Sven

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 13 (1978), S. 367-374

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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: The multiple scattering molecular orbital method, with different choices of sphere radii and local exchange, is applied to the cluster CrF63-. The orbital energies are almost always in the same order but uniformly moved up or down the energy scale depending on which parameters are used. Charge densities are only slightly dependent on the parameters. A method to avoid interaction with Rydberg-like states is suggested.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560130309

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