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Journal Articles

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*

Hyperfine Interactions, 238(1), p.36_1 - 36_9, 2017/11

AA2016-0447.pdf:0.46MB

 Times Cited Count:2 Percentile:77.36

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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