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

[1] [Anonymous], EINFUHRUNG THEORETIS
[2] Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations
Bak, KL
Halkier, A
Jorgensen, P
Olsen, J
Helgaker, T
Klopper, W
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2001, 567 : 375 - 384
[3] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
BECKE, AD
EDGECOMBE, KE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403
[4] Frisch M., 2016, Gaussian, V16
[5] 20-PARAMETER EIGENFUNCTIONS AND ENERGY VALUES OF THE GROUND STATES OF HE AND HE-LIKE IONS
HART, JF
HERZBERG, G
[J]. PHYSICAL REVIEW, 1957, 106 (01): : 79 - 82
[6] New Calculation of the Energy of Helium in the Ground-State, and the deepest Terms of Ortho-Helium
Hylleraas, Egil A.
[J]. ZEITSCHRIFT FUR PHYSIK, 1929, 54 (5-6): : 347 - 366
[7] A measure of electron localizability
Kohout, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 97 (01) : 651 - 658
[8] KOHOUT M, 2004, THEOR CHEM ACC, P112
[9] KOHOUT M, 2004, PROGRAM DGRID VERSIO
[10] KOHOUT M, 2004, PROGRAM BASIN VERS 2

← 1 2 →