LONG-RANGE BEHAVIOR OF HARTREE-FOCK ORBITALS

被引：218

作者：

HANDY, NC

MARRON, MT

SILVERSTONE, HJ

机构：

[1] Department of Chemistry, Johns Hopkins University, Baltimore, MD

来源：

PHYSICAL REVIEW | 1969年 / 180卷 / 01期

关键词：

D O I：

10.1103/PhysRev.180.45

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The widely held belief that Hartree-Fock orbitals 1 behave asymptotically like exp[-(-2εi)12r], where εi is the orbital energy of i, is shown to be incorrect, with one exception: atomic configurations consisting entirely of s orbitals. The correct asymptotic form of i is a sum of terms like exp[-(-2×εj)12r], in which all εj appear. The former misconception apparently resulted from too superficial a treatment of the exchange potential at large r. © 1969 The American Physical Society.

引用

页码：45 / +

页数：1