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Estimation of DeltaR/R values by benchmark study of the M"ossbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations
Bibliographic Information
- Other Title
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- 相対論密度汎関数計算とRu, Os錯体のメスバウアー異性体シフトとのベンチマーク研究によるDeltaR/Rの見積もり
- Estimation of ΔR/R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations
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Description
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\"ossbauer isomer shifts. As the result, the computational values of the electron densities at nucleus position correlated with the experimental M\"ossbauer isomer shifts.
Journal
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- Hyperfine Interactions
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Hyperfine Interactions 238 (1), 36_1-36_9, 2017-11
Springer Science and Business Media LLC
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Details 詳細情報について
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- CRID
- 1050001338406251904
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- NII Article ID
- 120006708279
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- ISSN
- 15729540
- 03043843
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- Crossref
- CiNii Articles
- KAKEN
- OpenAIRE