置换群理论确定等价组态原子光谱项的计算机程序ATEC  

A PROGRAM ATEC FOR DETERMINATION OF ATOMIC SPECTRAL OF EQUIVALENT ELECTRONIC CONFIGURATION BY PERMUTATION GROUP THEORY

作　　者：李丙瑞[1] 

机构地区：[1]兰州大学化学系

出　　处：《计算机与应用化学》1989年第1期60-63,共4页Computers and Applied Chemistry

摘　　要：基于置换群理论导出的生成函数,编制了确定等价组态原子光谱项的计算机程序 ATEC,可计算指定组态的全部光谱项及支项,求出每种谱项出现的次数并选取基项。对于 P^1—f^(13)的所有组态,得到了与文献值完全符合的计算结果。On basis of generating function derived from permutation group theory,a programATEC for determining atomic spectral terms of equivalent electronic configuration hasbeen get.The program can be used to get all terms and levels of a given equivalent electron-ic configuration,the frequency of every term,and to select ground term.For all p^1-f^(13),electronic configurations,results are in good agreements with those in literature.

关 键 词：置换群理论 等价组态 原子光谱相 

分 类 号：O657.31[理学—分析化学]