Electron correlation energy in confined two-electron systems

被引:31
|
作者
Wilson, C. L. [1 ]
Montgomery, H. E., Jr. [1 ]
Sen, K. D. [2 ]
Thompson, D. C. [3 ]
机构
[1] Ctr Coll Danville, Chem Program, Danville, KY 40422 USA
[2] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India
[3] Boehringer Ingelheim Pharmaceut Inc, Chem Syst & High Performance Comp, Ridgefield, CT 06877 USA
关键词
2; PARTICLES; HELIUM; ATOM; EXCHANGE;
D O I
10.1016/j.physleta.2010.08.071
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z = 0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree-Fock and radial limit energies over a range of confinement radii from 0.05-10a(o). At small R, the correlation energies approach limiting values that are independent of Z while at intermediate R, systems with Z >= 1 exhibit a characteristic maximum in the correlation energy resulting from an increase in the angular correlation energy which is offset by a decrease in the radial correlation energy. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码:4415 / 4419
页数:5
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