应用“Maple”数学软件来推求非等效组态的光谱项

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ML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.

The inference of spectral terms of nonequivalent configuration using "maple" mathematical software

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 p3sd and d2f3 nonequivalent configurations are derived as an example, all the results are in consistent with literature.