Configuration Analysis in the LCAO Molecular Orbital Theory
Configuration Analysis in the LCAO Molecular Orbital Theory
复制标题
LCAO分子轨道理论中的构型分析
DOI：
10.1063/1.1671336
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发表时间：
1969
影响因子：
4.4
通讯作者：
T. Takemura
中科院分区：
文献类型：
--
作者：
H. Baba;Satoshi Suzuki;T. Takemura
描述了一种程序，该程序使得可以分析和解释通过LCAO-SCF分子轨道方法（包括以等共轭烃模型、定域轨道模型或其他适当模型的语言的构型相互作用（Pariser-Parr-Pople方法））进行的计算结果。一个通用的过程中表示的任何电子配置或状态的波函数的基础上的SCF轨道的相应的波函数的基础上的“参考”轨道。给出了用后一类组态波函数展开前一类低单重态和三重态组态波函数的具体公式。苯酚分子的π-电子态的处理，以说明本分析。
A procedure is described which makes it possible to analyze and interpret the results of calculations performed by means of the LCAO–SCF molecular orbital method including configuration interaction (the Pariser–Parr–Pople method) in the language of the isoconjugate‐hydrocarbon model, localized‐orbital model, or other appropriate models. A general process is shown for expressing the wavefunctions of any electronic configurations or states based on the SCF orbitals by the corresponding wavefunctions based on “reference” orbitals. Specific formulas are given for expanding the wavefunctions of lower singlet and triplet configurations of the former type in terms of the configuration wavefunctions of the latter type. The π‐electronic states of the phenol molecule are dealt with to illustrate the present analysis.