CUSP VALUES AND ELECTRON DENSITIES AT COALESCENCE

被引：40

作者：

CHONG, DP

SCHRADER, DM

机构：

[1] Department of Chemistry, University of British Columbia, Vancouver 8, BC

[2] Department of Chemistry, University of Minnesota, Minneapolis, MN

[3] Department of Chemistry, Marquette University, Milwaukee, WI

来源：

MOLECULAR PHYSICS | 1969年 / 16卷 / 02期

关键词：

D O I：

10.1080/00268976.1969.10310425

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 correlation between errors in (a) calculated cusp values and (b) calculated electron densities at coalescence are examined for the electron-nucleus and electron-electron pairs in helium. Calculations for 25 fully optimized variational wavefunctions for the ground state are presented. Although a wide variety of functional forms are represented in the set of wavefunctions studied, a strong correlation between (a) and (b) is obtained in the case of the electron-nucleus pair, and a weaker but still significant correlation is found for the electron-electron pair. © 1969 Taylor and Francis Group, LLC.

引用

页码：137 / &

共 28 条

[1]

BINGEL WA, 1960, Z NATURFORSCH A, V18, P1249

[2] SIMPLE CORRELATED WAVEFUNCTIONS FOR GROUND STATE OF HELIUMLIKE ATOMS [J].