Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs

被引：49

作者：

Kohout, M

Pernal, K

Wagner, FR

Grin, Y

机构：

[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

[2] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2005年 / 113卷 / 05期

关键词：

electron localizability indicator; configuration interaction; correlation;

D O I：

10.1007/s00214-005-0671-y

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 electron localizability indicator for anti parallel-spin pairs is closely associated with the correlation of the motion of opposite-spin electrons. At the Hartree-Fock level this functional is constant throughout the whole space, whereas for correlated wavefunctions structures resembling atomic shells and the bonding situation emerges.

引用

页码：287 / 293

页数：7

共 16 条

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[Anonymous], EINFUHRUNG THEORETIS

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