FINITE-ELEMENT MULTICONFIGURATION HARTREE-FOCK CALCULATIONS OF THE ATOMIC QUADRUPOLE-MOMENTS OF C+(P-2) AND NE+(P-2)

被引:18
作者
SUNDHOLM, D [1 ]
OLSEN, J [1 ]
机构
[1] LUND UNIV, CTR THEORET CHEM CHEM, S-22100 LUND, SWEDEN
来源
PHYSICAL REVIEW A | 1994年 / 49卷 / 05期
关键词
D O I
10.1103/PhysRevA.49.3453
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The atomic quadrupole moments of the P-2(3/2) states of the carbon and neon cations are calculated using a finite-element multiconfiguration Hartree-Fock method. The Hartree-Fock value for Q(zz)(C+) is 0.5373 a.u., the correlation contribution from 2s and 2p is -0.0316 a.u., and the contribution from 1s is -0.0029 a.u. resulting in a final Q(zz)(C+) of 0.5028(5) a.u. For Q(zz)(Ne+) the Hartree-Fock value is -0.1964 a.u., the correlation contribution from 2s and 2p is -0.0068 a.u., and the final Q(zz)(Ne+) becomes -0.2032(5) a.u. For Ne+ the contribution from 1s is neglected. The estimated uncertainty is given within parentheses.
引用
收藏
页码:3453 / 3456
页数:4
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