Calculation of vibration–rotation spectra for rare gas–HCl complexes
Calculation of vibration–rotation spectra for rare gas–HCl complexes
复制标题
稀有气体-HCl 络合物振动-旋转光谱的计算
DOI：
10.1063/1.456275
复制
发表时间：
1989
影响因子：
4.4
通讯作者：
D. Nesbitt
中科院分区：
文献类型：
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作者：
D. Clary;D. Nesbitt
本文计算了HCl与稀有气体Ne、Ar、Kr和Ar的货车德瓦耳斯络合物中弯曲和伸缩振动转动能级的激发谱。使用基组方法进行计算，与分布高斯函数被用于与稀有气体原子的拉伸相关的坐标。强度的组合和基本转换为每个低频模式计算的总角动量J=25。令人惊讶的大强度的预测过渡到弯曲模式中激发的多个振动的状态。与最近测得的HCl与Ne和Ar的配合物在低温下的红外光谱进行了比较。
Calculations are described of spectra for the excitation of the bending and stretching vibrational–rotational energy levels in the van der Waals complexes of HCl with the rare gases Ne, Ar, Kr, and Xe. The calculations are performed using a basis set method, with distributed Gaussian functions being employed for the coordinate associated with the stretching of the rare gas atom. Intensities of combination and fundamental transitions for each of the low frequency modes are calculated for total angular momentum up to J=25. Surprisingly large intensities are predicted for transitions to states with multiple vibrations excited in the bending mode. Promising comparisons are obtained with infrared spectra measured recently for the complexes of HCl with Ne and Ar at low temperatures.
M. Aoyagi：J. Chem。
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