The Semiempirical LCAO-MO Treatment of [NiF6]4− Cluster

✍ Scribed by J. Málek; K. Polák

• Book ID: 104543550
• Publisher: John Wiley and Sons
• Year: 1972
• Tongue: English
• Weight: 467 KB
• Volume: 52
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2220520208

✦ Synopsis

Abstract

A parameter‐free SCCC‐MO calculation including interatomic effects was performed for the ground and the first excited state of [NiF~6~]^4−^ cluster of crystalline KNiF~3~. The influence of alternative choices of metal basis functions and particular models of population analysis on the values of crystal field parameter 10 Dq, spin‐orbit coupling constant λ~crys~, and covalency parameter ϵ was investigated. In contrast to the Wolfsberg‐Helmholz model the above parameters depend significantly on the choice of metal basis functions while the effective charges in the system are nearly the same for a chosen type of population analysis. Based on the performed calculations it is stated that the present method is more efficient than previous semiempirical procedures.