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A comparative study of multiple scattering calculations on CrF 6 3−
Author(s) -
Kai Aldwyn Tang,
Larsson Sven
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130309
Subject(s) - rydberg formula , scattering , cluster (spacecraft) , charge exchange , atomic physics , charge (physics) , chemistry , physics , molecular physics , molecular orbital , quantum mechanics , molecule , ionization , ion , computer science , programming language
The multiple scattering molecular orbital method, with different choices of sphere radii and local exchange, is applied to the cluster CrF 6 3− . 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.