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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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Abstract

The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for 99Ru and 189Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both 99Ru and 189Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of ΔR/R, which is an important nuclear constant, for 99Ru and 189Os nuclides by using the benchmark results. The sign of the calculated ΔR/R values is consistent with the predicted data for 99Ru and 189Os. We obtain computationally the ΔR/R values of 99Ru and 189Os (36.2 keV) as 2.35×10−4 and −0.20×10−4, respectively, at B3LYP level for SARC basis set.

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Authors and Affiliations

  1. Nuclear Science and Engineering Center, Japan Atomic Energy Agency, 2-4, Shirakata, Tokaimura, 319-1195, Japan

    Masashi Kaneko

  2. Graduate School of Science, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan

    Hiroki Yasuhara, Sunao Miyashita & Satoru Nakashima

  3. Natural Science Center for Basic Research and Development, Hiroshima University, 1-4-2, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan

    Satoru Nakashima

Authors
  1. Masashi Kaneko
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  2. Hiroki Yasuhara
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  3. Sunao Miyashita
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  4. Satoru Nakashima
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Correspondence to Satoru Nakashima.

Additional information

This article is part of the Topical Collection on Proceedings of the 15th Latin American Conference on the Applications of the Mössbauer Effect (LACAME 2016), 13–18 November 2016, Panama City, Panama

Edited by Juan A. Jaén

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Kaneko, M., Yasuhara, H., Miyashita, S. et al. Estimation of ΔR/R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations. Hyperfine Interact 238, 36 (2017). https://doi.org/10.1007/s10751-017-1413-y

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  • DOI: https://doi.org/10.1007/s10751-017-1413-y

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