应用“Maple”数学软件来推求非等效组态的光谱项  

The inference of spectral terms of nonequivalent configuration using “maple” mathematical software

作　　者：许永强[1] 彭伟成[2] 

机构地区：[1]赣南师范学院物理与电子信息学院,赣州341000 [2]赣南师范学院教育科学学院,赣州341000

出　　处：《四川大学学报（自然科学版）》2009年第4期1005-1008,共4页Journal of Sichuan University(Natural Science Edition)

摘　　要：等效组态和非等效组态原子光谱项的推求方法是量子化学、结构化学和原子物理学研究的重要内容.谱项的推求对于研究原子的结构和光谱是必不可少的.受泡利原理的限制,含有多个同科电子的等效组态的光谱项的推求一直是研究的难点.然而,对于由多个等效组态组合而成的非等效组态的光谱项的推求,人工方法推求困难会更大.本文根据非等效组态在L—S耦合下量子数取值的组合特点,给出了非等效组态总轨道磁量子数为M_L时出现次数的计算公式,提出了一种应用"Maple"数学软件来推求非等效组态光谱项的新方法.其算法简明、快速、准确.文中举例应用该方法,具体推求了非等效组态p^3sd,d^2f^3在L—S耦合下的光谱项,所得结果与文献给出的一致.The deductive method of atomic spectral terms for equivalent and nonequivalent configurations is the key part of the study of quantum chemistry, structural chemistry and atomic physics. Deducing spectral terms is necessary for researching the atomic structure and spectrum. Due to Pauli exclusion principle, it is very difficult to deduce the spectral terms for equivalent configuration having some equivalent electrons, however, the inference of spectral terms is more complicated for nonequivalent configuration composed by several equivalent configuration by manual calculation. Based on the L-S coupling approximation for angular momentum coupling in nonequivalent configuration, a formula related to magnetic quantum number ML is derived, a new method for inferring the spectral term for nonequivalent configuration using maple mathematical software is presented, which is simple, quick and accurate. Using the method we presented here, the spectral terms of the p^3sd and d^2f^3 nonequivalent configurations are derived as an example, all the results are in consistent with literature.

关 键 词：非等效组态 L—S耦合 光谱项 MAPLE 

分 类 号：O562.1[理学—原子与分子物理]