The nuclear electric quadrupole moment of antimony from the molecular method

被引：33
|
作者：
Haiduke, Roberto L. A.
da Silva, Alberico B. F.
Visscher, Lucas
机构：
[1] Inst Quim, Dept Quim & Fis Mol, BR-13560970 Sao Paulo, Brazil
[2] Vrije Univ Amsterdam, Fac Sci, Dept Theoret Chem, NL-1083 HV Amsterdam, Netherlands
来源：
JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 06期
基金：
巴西圣保罗研究基金会;
关键词：
D O I：
10.1063/1.2234369
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Relativistic Dirac-Coulomb (DC) Hartree-Fock calculations are employed to obtain the analytic electric field gradient (EFG) on the antimony nucleus in the SbN, SbP, SbF, and SbCl molecules. The electronic correlation contribution to the EFGs is included with the DC-CCSD(T) and DC-CCSD-T approaches, also in the four-component framework, using a finite-difference method. The total EFG results, along with the experimental nuclear quadrupole coupling constants from microwave spectroscopy, allow to derive the nuclear quadrupole moments of Sb-121 and Sb-123, respectively, as -543(11) and -692(14) mb. (c) 2006 American Institute of Physics.
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