Configuration interaction combined with a correlation factor for two-electron atoms

被引：7

作者：

Grein, F. ^{[1
]}

Tseng, T. J. ^{[1
]}

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 05期

关键词：

D O I：

10.1016/0009-2614(70)80160-9

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：

Variational calculations were performed on the ground state of the He and O6+. The configuration interaction wavefunctions containing s, p, d and f orbitals are multiplied by the correlation factor (l + alpha r(12)). The best energies obtained are -2.90361 and -59.1562 au, respectively. The s and p energy improvements combined exceed the respective angular energy limits by 0.00006 au, based upon the angular energy analysis of Chandrasekhar's wavefunction by Green and coworkers.

引用

页码：506 / 510

页数：5

共 18 条

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