| Autor: |
Belpassi L; Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy. belp@thch.unipg.it, Tarantelli F, Sgamellotti A, Quiney HM, van Stralen JN, Visscher L |
| Jazyk: |
angličtina |
| Zdroj: |
The Journal of chemical physics [J Chem Phys] 2007 Feb 14; Vol. 126 (6), pp. 064314. |
| DOI: |
10.1063/1.2436881 |
| Abstrakt: |
The nuclear quadrupole moment for (197)Au has been determined on the base of the state-of-art relativistic molecular calculations. The experimental shifts in the nuclear coupling constants in the series of molecules AuF, XeAuF, KrAuF, ArAuF, (OC)AuF, and AuH have been combined with highly accurate determinations of the electric field gradient (EFG) at the gold nucleus, obtained by molecular relativistic Dirac-Coulomb-Gaunt Hartree-Fock calculations. The electronic correlation contribution to the EFG is included with the CCSD(T) and CCSD-T approaches, also in the four-component framework, using a finite-difference method. In order to estimate the accuracy of their approach the authors have thoroughly investigated the convergence of the results with respect to the basis set employed and the size of the correlated orbital space. The effect of the full Breit electron-electron interaction on the nuclear quadrupole moment of gold has also been considered explicitly for the AuF molecule. They obtain for (197)Au a nuclear quadrupole moment of 510+/-15 mb, which deviates by about 7% from the currently accepted muonic value. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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