Plíva J
Department of Physics, The Pennsylvania State University, University Park, Pennsylvania, 16802
J Mol Spectrosc. 2000 Nov;204(1):1-9. doi: 10.1006/jmsp.2000.8203.
The vibron model for anharmonic vibrations of simple polyatomic molecules has been modified by explicit inclusion of the bending energy in the vibron hamiltonian, and by incorporating vibrationally and rotationally dependent terms into the main parameters of the model. These modifications keep the simple form of the basic vibron energy expressions unchanged but make them far more flexible and capable of much higher precision than those of the pure algebraic vibron model, even one with all squares and binary products of the Casimir operators included. Applications of the modified equations to the vibrational levels and rovibrational energies of the linear molecules HCN, CO(2), and some of their isotopomers show that this modified model yields precision of fitting which is better by one to two orders of magnitude than that provided by the strict algebraic model. This suggests that the modified vibron model can provide a simple but useful alternative to the much more elaborate global treatments of the rovibrational data. Copyright 2000 Academic Press.
简单多原子分子非谐振动的振子模型已得到修正，具体方式为在振子哈密顿量中明确纳入弯曲能量，并将振动和转动相关项纳入模型的主要参数。这些修正使基本振子能量表达式的简单形式保持不变，但使其比纯代数振子模型更加灵活，精度更高，即使是包含卡西米尔算符所有平方项和二元积的纯代数振子模型也无法与之相比。将修正后的方程应用于线性分子HCN、CO₂及其一些同位素异构体的振动能级和振转能量，结果表明，该修正模型的拟合精度比严格代数模型提高了一到两个数量级。这表明，修正后的振子模型可以为振转数据的更精细全局处理提供一种简单但有用的替代方法。版权所有2000年，学术出版社。
