Molecular orbital interpretation of isomer shifts and quadrupole splitting of the mössbauer γ-line in the compounds of Antimony and Tin

✍ Scribed by V. Kothekar

• Publisher: John Wiley and Sons
• Year: 1976
• Tongue: English
• Weight: 577 KB
• Volume: 10
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560100610

✦ Synopsis

Abstract

The electronic parameters in the Mössbauer spectroscopy, electric field gradient (EFG), and change in the charge density at the nucleus site Δψ^2^(0) are evaluated on the basis of the CNDO/II method for various compounds of antimony and tin and compared with experimental data. The correlation between the isomer shift adn the quadrupole splitting with these electronic parameters is used to evaluate δ__R__/R and Q and compared with the results of other workers. Different methods for the theoretical interpretation of the Mössbauer parameters are discussed. It was found that Molecular Orbital (MO) methods give quite reliable results for antimony and tin compounds and can be used for elucidating the bonding mechanism in these compounds.