FINITE-ELEMENT MULTICONFIGURATION HARTREE-FOCK DETERMINATION OF THE ATOMIC QUADRUPOLE-MOMENT OF CA (3D4S 1D)

被引：13
|
作者：
SUNDHOLM, D [1 ]
OLSEN, J [1 ]
机构：
[1] UNIV LUND,CTR CHEM,S-22100 LUND,SWEDEN
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 198卷 / 05期
关键词：
D O I：
10.1016/0009-2614(92)80039-E
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 atomic quadrupole moment, Q(zz) of Ca (3d4s; 1D) has been obtained from finite element multiconfiguration Hartree-Fock calculations. The Hartree-Fock, the valence correlation, the core-valence correlation, and the core-core correlation values for Q(zz) are 2.721, 5.583, 2.243, and 4.164 au, respectively. The relativistic correction to Q(zz) is 0.103 au yielding a final Q(zz) of 4.267 au.
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页码：526 / 530
页数：5
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