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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Accurate nuclear quadrupole moment of ruthenium from the molecular method

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Author(s):
Gusmao, Eriosvaldo F. [1] ; Santiago, Regis T. [1] ; Haiduke, Roberto L. A. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, Ave Trabalhador Sao Carlense 400, CP 780, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Journal of Chemical Physics; v. 151, n. 19 NOV 21 2019.
Web of Science Citations: 0
Abstract

The nuclear electric quadrupole moment (NQM) of ruthenium was reevaluated by means of the molecular method. Therefore, four-component relativistic electronic structure calculations of the electric field gradient at the Ru nucleus in ruthenium monocarbide, which were done with the coupled cluster methodology and carefully augmented large basis sets, were combined with the respective nuclear quadrupole coupling constant from experiments. This provided a recommended NQM value of (425 +/- 13) mbarn for Ru-101. Published under license by AIP Publishing. (AU)

FAPESP's process: 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets
Grantee:Roberto Luiz Andrade Haiduke
Support Opportunities: Regular Research Grants