Accurate determination of the nuclear quadrupole moment of xenon from the molecular method

Author(s)

Canella, Guilherme A. ; Santiago, Regis T. ; Haiduke, Roberto L. A.

• Document type: Journal article
• Source: Chemical Physics Letters; v. 660, p. 228-232, SEP 1 2016.
• Web of Science Citations: 2

Abstract

This study provides a new determination of the nuclear electric quadrupole moment (NQM) for Xe-131, which is achieved by the molecular method. Dirac-Coulomb Coupled Cluster calculations with a Gaunt correction (DC+G-CC) of electric field gradients (EFGs) and experimental nuclear quadrupole coupling constants of six molecular systems (XeH+, XeCuF, XeCuCl, XeAgF, XeAgCl and XeAuF) were considered. The best NQM obtained by our DC+G-CCSD-T EFGs was -114.6(1.1) mbarn, which is recommended as the new reference value for this nuclide given the high level electron structure calculations done here. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants
• 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