Application of polarized relativistic adapted Gaussian basis sets in accurate mole...
| Full text | |
| Author(s): |
Canella, Guilherme A.
;
Santiago, Regis T.
;
Haiduke, Roberto L. A.
Total Authors: 3
|
| 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: | 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets |
| Grantee: | Roberto Luiz Andrade Haiduke |
| Support type: | Regular Research Grants |
| 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 type: | Regular Research Grants |