Calculation of the crystalline field strength: Chrome alum

Arthur J Freeman, R. E. Watson

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A calculation of the crystalline field strength, Dq, is reported for the case of chrome alum, using the same model and crystal field potential employed by Kleiner and recently determined Hartree-Fock wave functions for the Cr+3 ion. On this basis, earlier theoretical attempts at determining, within the framework of crystal field theory, accurate Dq values are reviewed and analyzed. Particular emphasis is placed on a consideration of reported point charge calculations and Phillips' method of including the effects of orthogonalization of ligand to metal ion wave functions. Our results indicate that the point charge model estimates for Dq gave good results mostly because they were based on the use of improper 3d wave functions for the transition metal cation. Kleiner's result is significantly improvedhis wrong sign for Dq is reversed and a small positive Dq is obtainedbut in such a way as to contradict Phillips conclusions. A discussion is given of the various evidence for the inadequacy of the electrostatic potential theory and some of the necessary modifications are indicated.

Original languageEnglish
Pages (from-to)1254-1260
Number of pages7
JournalPhysical Review
Volume120
Issue number4
DOIs
Publication statusPublished - 1960

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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