回溯矩阵法推求等价电子复杂组态的原子光谱项  

A retrospective matrix deductive method for atomic spectroscopic terms of equivalent electronic complicated configuration

作　　者：刘平[1] 张大顺[2] 

机构地区：[1]湖南文理学院化学化工系 [2]常德职业技术学院,湖南常德415000

出　　处：《计算机与应用化学》2004年第4期595-598,共4页Computers and Applied Chemistry

基　　金：湖南省教育厅科研资助项目

摘　　要：等价电子复杂组态原子光谱项的推求方法是量子化学、结构化学研究的重要内容,此文提出了一种可运用计算机推求的新方法。它采用了计算机常用算法中的回溯法确定等价电子的微观状态,并用矩阵表示;再利用 MATLAB6.1的矩阵运算功能去挑选原子光谱项。用此回溯矩阵法计算了任意等价电子复杂组态的全部原子光谱项,其算法简明,快速准确,并能显示计算过程和中间结果,可广泛应用于结构化学的研究和教学。The deductive method of atomic spectroscopic term for equivalent complicated configuration is a key part of the study ofquantum chemistry and structural chemistry.The author proposed in the paper a new computer-aid deductive method,i.e.,retrospec-tive matrix deductive method,which can determine the microstate of equivalent electrons by means of the common retrospection and ex-press it with a matrix.The method can select the best atomic spectroscopic term by taking advantage of matrix operation functions ofMATLAB 6.1.The retrospective matrix deductive method can calculate any atomic spectroscopic terms of equivalent electronic compli-cated configuration,and can be widely used in the researches and education of structural chemistry for its simple,quick and accurateparadigm and display of intermediate results.

关 键 词：结构化学 原子光谱项 回溯法 MATLAB 

分 类 号：O6-39[理学—化学] O641