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Estimation of $$Delta$$${it R}$/${it R}$ values by benchmark study of the M$"o$ssbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations

Kaneko, Masashi ; Yasuhara, Hiroki*; Miyashita, Sunao*; Nakashima, Satoru*

We aim to evaluate the validity of density functional calculations to the bonding property for Ru and Os complexes. We performed the benchmarking of theoretical computational method with $$^{99}$$Ru, $$^{189}$$Os M$"o$ssbauer isomer shifts. As the result, the computational values of the electron densities at nucleus position correlated with the experimental M$"o$ssbauer isomer shifts.



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