Benchmark study of the Mössbauer isomer shifts of Eu and Np complexes by relativistic DFT calculations for understanding the bonding nature of f-block compounds-Reference-Cited by-同舟云学术

Benchmark study of the Mössbauer isomer shifts of Eu and Np complexes by relativistic DFT calculations for understanding the bonding nature of f-block compounds

Published:2015 Issue:17 Volume:44 Page:8080-8088
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Kaneko Masashi¹²³,Miyashita Sunao¹²³,Nakashima Satoru⁴²³

Affiliation:

1. Graduate School of Science

2. Hiroshima University

3. Japan

4. Natural Science Center for Basic Research and Development

Abstract

Ten Eu and ten Np benchmark complexes were calculated by relativistic all-electron DFT. The B2PLYP functional showed good correlation with the Mössbauer experiment for both Eu and Np systems.

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/DT/C4DT03064H

Reference50 articles.

1. Recent developments in computational actinide chemistry

2. Theoretical Actinide Molecular Science

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4. 4f Orbital Covalence in (.eta.5-C5H5)3Eu(THF) as Revealed by Europium-151 Mossbauer Spectroscopy

5. Covalency of neptunium(IV) tris(cyclopentadienyl) compounds from Moessbauer spectra

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