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Morphing radial molecular property functions of hydroxyl
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-07-09 , DOI: 10.1016/j.jqsrt.2020.107211
Lucie D. Augustovičová , Vladimír Špirko

Effective (mass-dependent) potential energy curves of the X2Π ground electronic states of isotopomers of the hydroxyl radical OH are constructed by morphing literature RKR and ab initio potential energy curves within the framework of the reduced potential energy curve (RPC) approach of Jenč. The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data. In turn, the resulting potential energy curves are used to determine the radial property functions describing the spin-rotation and fine and hyperfine energy patterns of the spin-ro-vibrational energy levels by morphing their RKR and ab initio approximants. The resulting functions enable reliable prediction for untested spectral regions on the one hand and quantitative testing of the impacts of external fields on the observed spectral transitions on the other.



中文翻译:

羟基的径向分子性质函数

有效(质量依赖性)的的势能曲线X 2 Π接地羟基自由基OH的同位素的电子态通过变形文献RKR和被构造从头减小的势能曲线的框架(RPC)的方法内势能曲线詹奇 通过将RPC参数拟合到可用的实验振动数据来执行变形。进而,所得到的势能曲线用于通过变形其RKR和确定描述自旋旋转和旋-RO-振动能级的精细和超精细能量模式的径向属性功能从头近似值。由此产生的功能一方面可以对未测试的光谱区域进行可靠的预测,另一方面可以对外部场对观察到的光谱跃迁的影响进行定量测试。

更新日期:2020-07-09
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