A comparative study of multiple scattering calculations on CrF63−

✍ Scribed by Aldwyn Tang Kai; Sven Larsson

• Book ID: 104579296
• Publisher: John Wiley and Sons
• Year: 1978
• Tongue: English
• Weight: 474 KB
• Volume: 13
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560130309

✦ Synopsis

Abstract

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.