Accurate nuclear quadrupole moment of ruthenium from the molecular method

Eriosvaldo F Gusmão; Régis T Santiago; Roberto L A Haiduke

doi:10.1063/1.5128655

Accurate nuclear quadrupole moment of ruthenium from the molecular method

J Chem Phys. 2019 Nov 21;151(19):194306. doi: 10.1063/1.5128655.

Authors

Eriosvaldo F Gusmão¹, Régis T Santiago¹, Roberto L A Haiduke¹

Affiliation

¹ Departamento 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.

PMID: 31757158
DOI: 10.1063/1.5128655

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.