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Updated: Jan 3, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Accurate nuclear quadrupole moment of ruthenium from the molecular method
Eriosvaldo F Gusmão1, Régis T Santiago1, Roberto L A Haiduke1
1Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Avenida Trabalhador São-Carlense, 400, CP 780, 13560-970 São Carlos, SP, Brazil.
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 101Ru.
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