Benchmarking of DFT with Mssbauer isomer shift values for heavy metal complexes

Kaneko, Masashi   ; Watanabe, Masayuki   

A linear relationship between Mssbauer isomer shift values and electron densities at nucleus position assures the quantitative evaluation of the covelant interaction between a Mssbauer element and the surroundings. The evaluation of the linearity between experimental isomer shift values and estimated electron densities via quantum chemical calculation helps us to validate the computational method for estimating the bonding property. Our recent studies have demonstrated the benchmarking with the linear relationship using density functional calculations for heavy metal complexes, including Ru, Eu, Os and Np Mssbauer nuclides. The linearity was obtained with high correlation coefficient by mixing exact exchange potential into density functional. We will also present the bonding properties for the heavy metal complexes, as well as the application possibility of the computational method to the field of minor actinide partitioning.