The nuclear electric quadrupole moment of copper

被引：14
作者：
Santiago, Regis Tadeu [1 ]
Teodoro, Tiago Quevedo [1 ]
Andrade Haiduke, Roberto Luiz [1 ]
机构：
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 23期
基金：
巴西圣保罗研究基金会;
关键词：
ZETA BASIS-SETS; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; TRANSFORM MICROWAVE SPECTROSCOPY; DENSITY-FUNCTIONAL CALCULATIONS; FIELD GRADIENTS; 6P ELEMENTS; HYPERFINE CONSTANTS; AB-INITIO; ROTATIONAL SPECTRA;
D O I：
10.1039/c4cp00706a
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：
The nuclear electric quadrupole moment (NQM) of the Cu-63 nucleus was determined from an indirect approach by combining accurate experimental nuclear quadrupole coupling constants (NQCCs) with relativistic Dirac-Coulomb coupled cluster calculations of the electric field gradient (EFG). The data obtained at the highest level of calculation, DC-CCSD-T, from 14 linear molecules containing the copper atom give rise to an indicated NQM of -198(10) mbarn. Such result slightly deviates from the previously accepted standard value given by the muonic method, -220(15) mbarn, although the error bars are superimposed.
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页码：11590 / 11596
页数：7
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