THE FITTING AND PREDICTION OF VIBRATION-ROTATION SPECTRA WITH SPIN INTERACTIONS
THE FITTING AND PREDICTION OF VIBRATION-ROTATION SPECTRA WITH SPIN INTERACTIONS
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DOI：
10.1016/0022-2852(91)90393-o
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发表时间：
1991-08-01
影响因子：
1.4
通讯作者：
PICKETT, HM
中科院分区：
文献类型：
--
作者：
PICKETT, HM
本文描述了与多自旋相互作用下的振动-旋转光谱拟合和预测有关的几个问题的解决方法。为了正则化含复算子的算术，提出了一种改进的Wang基函数，使所有角动量的偶幂算子都是纯实数，所有角动量的奇幂算子都是纯虚数。其次，描述了一个广义的方向余弦算子，它可以用球张量形式在Wang基中计算。最后，讨论了存在两个以上相互作用态时的量子数分配问题。提出了一种鲁棒的特征向量分配与排序算法。
This paper describes the solution of several problems associated with the fitting and prediction of vibration-rotation spectra with multiple spin interactions. In order to regularize arithmetic with complex operators, a modified Wang basis function is proposed which has the property of making all operators which are even powers of angular momentum pure real and all odd powers pure imaginary. Next, a generalized direction cosine operator is described, which can be calculated in a Wang basis using a spherical tensor formalism. Finally, the problem of assigning quantum numbers is addressed for the case when there are more than two interacting states. A robust algorithm for assignment and sorting of eigenvectors is presented.