Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules

被引：504

作者：

Baerends, E. J. ^{[1
]}

Ros, P. ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS | 1973年 / 2卷 / 01期

关键词：

D O I：

10.1016/0301-0104(73)80060-6

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 effect of varying the scaling parameter alpha in the X alpha exchange expression has been studied in a number of SCF LCAO MO Hattree-rock-Slater calculations an the diatomic molecules CO. NO, N-2, O-2, LiF and the hydrocarbon C2H4. The calculated ionization potentials and charge distribution of these molecules are in excellent agreement with experiment for alpha similar or equal to 0.70. From a comparison with results of the multiple scattering technique (MSX alpha), it appears that removing the muffin-tin approximations considerably improves the results or Hattree-Fock-Slater calculations.

引用

页码：52 / 59

页数：8

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