双原子分子体系的完全振动能谱与实验振动能谱关系的研究

Studies on the Relation between the Experimental Vibrational Energy Spectra and the Full Vibrational Energy Spectra of Diatomic Molecular System

以BeD+-X1Σ+态和13CO+-X2Σ+电子态为例,对用于计算双原子分子及离子体系的完全振动能谱和精确振动光谱常数的代数方法(AM)与该方法所必需的用作输入能级的实验振动能谱的关系作了研究和分析,发现对于同一个双原子分子或离子的同一个电子态,由两组略有差异的不同实验振动能谱数据,就会得到两组完全不同的AM振动能谱.研究结果表明,AM振动能谱质量的优劣由实验振动能谱的精确度决定,而且AM是判断已知振动能谱精确度高低的一个有效判据.

The relation of the algebraic method（AM） for full vibrational energy spectra with accurate vibrational spectroscopic constants of diatomic molecules and their ions to the experimental vibrational energy spectra taken as a required inputting vibrational energies in this method is definitely analyzed, taking X^1∑ state of BeD^ ＋ and X^2∑ state of ^13 CO^ ＋ as an example in this paper. The fact that slightly different experimental vibrational energy spectra are likely to lead to dramatically different vibrational energy spectra of AM is considered, as far as the same electronic state of a diatomie molecule or ion is concerned. All the results show that the reliability of AM vibrational energy spectra is dependent upon the accuracy of experimental vibrational energy spectra, moreover, and AM is a effective judgement criterion to decide the accuracy of the known vibrational energy spectra.