SPIN-PROJECTED EXTENDED HARTREE-FOCK USING A VALENCE-BOND APPROACH

被引：7

作者：

BYRMAN, CP ^{[1
]}

VANLENTHE, JH ^{[1
]}

VERBEEK, J ^{[1
]}

机构：

[1] ROYAL NETHERLANDS METEOROL INST,DEPT OCEANOG,3730 AE DE BILT,NETHERLANDS

来源：

THEORETICA CHIMICA ACTA | 1993年 / 86卷 / 1-2期

关键词：

SPIN-PROJECTED EXTENDED HARTREE-FOCK; VALENCE BOND;

D O I：

10.1007/BF01113519

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：

We describe spin-projected Extended Hartree-Fock calculations, performed with a Valence Bond Self-Consistent Field program. Potential energy curves are given for BH, BeH, and N2. For BH the EHF function ranks well with the corresponding Spin-coupled and full CI wave functions. For BeH, the EHF function introduces spin contamination in the separated Be atom due to the rigidity of the wave function. This results in an inferior potential energy curve compared to Spin-coupled and full CI. The triple bond breaking in N2 is again nicely described by EHF. The Extended Hartree-Fock method as suggested by Lowdin can be a feasible tool in describing bond breaking.

引用

页码：129 / 136

页数：8

共 31 条

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