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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 method of deducing the atomic spectra of the complex electronic configuration is an important part of quantum chemistry and structural chemistry research. This paper presents a new method that can be deduced by computer. It uses backtracking method commonly used in computer algorithms to determine the microscopic state of equivalent electrons, and expressed in matrix; and then use MATLAB6.1 matrix operation to pick the atomic spectral items. Using this backtracking matrix method, all the atomic spectra of complex electronic states with any equivalent electronic configuration are calculated. The proposed algorithm is concise, fast and accurate, and can show the calculation process and intermediate results. It can be widely used in structural chemistry research and teaching.