Group Theoretical Classification of Solutions of the Unrestricted Hartree-Fock Equation in Molecular Systems with a Spatial Point Symmetry
Group Theoretical Classification of Solutions of the Unrestricted Hartree-Fock Equation in Molecular Systems with a Spatial Point Symmetry
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空间点对称分子体系中无限制Hartree-Fock方程解的群论分类
DOI：
10.1143/ptp.60.1322
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发表时间：
1978
影响因子：
--
通讯作者：
H. Fukutome
中科院分区：
文献类型：
--
作者：
Masa–aki Ozaki;H. Fukutome
提出了具有空间点对称的分子系统UHF方程解的群理论分类。对于每个空间点对称群，列出了具有不同破缺对称性的所有可能类型的超高频解。证明了扭转自旋波（TSW）型超高频解具有P的子群P′，其正规子群n，因子群f =P′/Nand自同构ofF的特征。给出了TSW型超高频解在其他7类自旋和时间反转对称中均可接受的条件。给出了一种可在UHF解中实现的自旋结构的算法。
A group theoretical classification of solutions of the UHF equation is developed for molecular systems with a spatial point symmetry. All possible types of UHF solutions with distinct broken symmetries are listed up for each spatial point symmetry groupP. It is shown that a UHF solution of torsional spin wave (TSW) type is characterized by a subgroupP’ ofP, its normal subgroupN, its factor groupF=P’/Nand an automorphism ofF. The condition is given for a UHF solution of TSW type to be admissible with each of the other seven classes in spin and time reversal symmetry. An algorism is given to obtain the spin structure which is realizable in a UHF solution.