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

被引：5

作者：

Canella, Guilherme A. ^{[1
]}

Santiago, Regis T. ^{[1
]}

Haiduke, Roberto L. A. ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, Ave Trabalhador Sao Carlense 400 CP 780, BR-13560970 Sao Carlos, SP, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 660卷

基金：

巴西圣保罗研究基金会;

关键词：

Nuclear quadrupole moment; Electric field gradient; Xenon; ELECTRIC-FIELD GRADIENTS; RELATIVISTIC DOUBLE-ZETA; GAUSSIAN-BASIS SETS; HYPERFINE-STRUCTURE; TRIPLE-ZETA; DENSITY; SPECTROSCOPY;

D O I：

10.1016/j.cplett.2016.08.031

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：

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.

引用

页码：228 / 232

页数：5

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