Estimation of / values by benchmark study of the Mssbauer 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 Mssbauer isomer shifts. As the result, the computational values of the electron densities at nucleus position correlated with the experimental Mssbauer isomer shifts.

Language	:	English
Journal	:	Hyperfine Interactions
Volume	:	238
Number	:	1
Pages	:	p.36_1 - 36_9
Publication Year/Month	:	2017/11
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PDF	:	AA2016-0447.pdf:0.46MB
Paper URL	:	https://doi.org/10.1007/s10751-017-1413-y
DOI for research data	:
Keywords	:	メスバウアー分光; 密度汎関数法; 核分裂生成物
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Article of JAEA R&D Review	:
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Web of Science® Times Cited Count	:	Times Cited Count： If you would like to get the latest times cited, please access the Web of Science®. http://www.webofknowledge.com/wos
InCites™	:	Percentile:77.36 Category:Physics, Atomic, Molecular & Chemical
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Registration No. : AA20160447
JAEA Abstracts No. : 45000408
Paper Submission No. : 18675

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