A PARTIALLY RESTRICTED HARTREE-FOCK APPROACH

被引：2

作者：

KOLLMAR, C

机构：

[1] Physik Department, Theoretische Physik T38, Technische Universität München, 85748 Garching, Boltzmannstrasse

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 05期

关键词：

D O I：

10.1063/1.466356

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 present a Hartree-Fock method which gives the molecular orbitals (MOs) of a single determinant wave function consisting of a restricted part (one orbital assigned to each pair of spin-up and spin-down electrons) and an unrestricted part (different orbitals for different spins). The MOs of the restricted part; transform as irreducible representations of the point group of the molecule, whereas those of the unrestricted part may be symmetry broken. A modified coupling operator formalism is used for the determination of the MOs which result from different Fock operators for the closed shell orbitals (restricted part) and for the spin-up and spin-down orbitals of the unrestricted part. The method is illustrated by considering the symmetry breaking in the conjugated pi system of short-chain radical intermediates formed in the course of the solid state polymerization reaction of diacteylene crystals.

引用

页码：3683 / 3690

页数：8

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