双原子分子离子XY+部分电子态完全振动能谱的精确研究

关于双原子分子离子XY 的完全振动能谱,目前还没有实验和理论的数据报道。本文首次应用代数方法AM(Algebraic Method),获得了BeH -X1Σ 态,CO -X2Σ 态,F2 -X2Πg态,O2 -A2Πu态和Li2 -X2Σg 态的精确振动光谱常数和完全振动能谱,解决了实验方法和精确量子力学理论方法难以获得双原子分子离子XY 的包含最高振动能级在内的所有高阶振动能级的精确数值这一问题。所有研究结果表明:由部分较低的实验精确振动能级,可用AM产生双原子分子离子XY 的精确振动光谱常数和包含全部激发态的完全振动能谱;所得的AM振动能谱比其他理论方法得到的结果更好。

Studies on the full vibrational energy spectra for some electronic states of diatomic molecular ions XY+

The first accurate studies on the vibrational spectroscopic constants and the corresponding full vibrational energy spectra of some electronic states of diatomic molecular ions XY~+ are performed using algebraic method(AM).The AM is applied on X()~1Σ~+ state of BeH~+,X2Σ~+ state of CO~+,X2Π_g state of F~+_2,A2Π_u state of O~+_2 and X()~2Σ~+_g state of Li~+_2.The results show that AM can generate accurate vibrational spectroscopic constants and accurate full vibrational energy spectra by using some accurate experimental vibrational energies,and that the AM vibrational energies are better than other theoretical data.