H_2^(80)Se分子的26个振动带转动结构的全拟合分析

Joint Rotational Analysis of Twenty Six Bands of the H 2 80 Se Molecule

阐述了全拟合分析方法的理论基础，通过对Ｈ２８０Ｓｅ分子２４个已知转动结构振动带的３５１６个上态能级的全拟合分析，得到１１２个基本光谱参数，拟合偏差为１０．６×１０－３ｃｍ－１。用这套基本光谱参数精确预言了首次记录的Ｈ２８０Ｓｅ分子（５００，Ａ１）和（４０１，Ｂ２）局域模振动带的转动结构，并在简正模和局域模下分别拟合得到有效振转光谱参数。将归属得到的Ｈ２８０Ｓｅ分子（５００，Ａ１）和（４０１，Ｂ２）振动带的２５２个上态能级并入全拟合中，得到１１４个基本光谱参数，拟合偏差为９．６２×１０－３ｃｍ－１。

This paper expressed the theory of Global fit model.Global fit of all known up today rotation vibration energies of twenty four states of the H 2 80 Se molecule had been made,and the corresponding set of 112 parameters,which reproduce the initial 3 516 upper energies with the mean accuracy of 10 6×10 -3 cm -1 ,were obtained.On this base fine rotational structures of the local mode bands(500, A 1) and (401,B 2) were analyzed with 252 upper energies,which were analyzed in the normal molde and local mode also.In the end,with the results above,joint rotation vibration energies of twenty six states of H 2 80 Se molecule were made,and the corresponding set of 114 parameters obtained,which reproduce the initial 3 768 upper energies with the mean accuracy of 9 62×10 -3 cm -1 .