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Analysis of thirteen absorption bands of 16O18O18O ozone isotopomer in the 950-3500 cm−1 infrared spectral range
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-10-01 , DOI: 10.1016/j.jqsrt.2020.107364
Evgeniya Starikova , Alain Barbe , Marie-Renée De Backer , Vladimir Tyuterev

Thirteen bands of the CS symmetry 16O18O18O ozone isotopic species were observed in spectra generated from 16O2/18O2 mixtures recorded between 950 and 3500 cm−1. Experimentally and theoretically this work is similar to the one on the 16O16O18O isotopologue analysis, recently published [Barbe A, et al. J. Quant. Spectrosc. Radiat. Transfer, 2018;218;231-247]. In total 11402 rovibrational transitions (corresponding to 8784 upper state energy levels) were assigned. The line positions are modeled with the root mean squares deviations varying from 0.001 to 0.002 cm−1. The final comparisons show a good agreement between experimental and theoretical band centres and rotational constants predicted from ab initio potential energy surface. Effective dipole transition moment parameters were either fitted or estimated from a comparison between observed and simulated spectra. The line lists built using effective Hamiltonian and transition moment parameters containing 61194 transitions are provided in Supplementary Materials.



中文翻译:

在950-3500 cm -1红外光谱范围内分析16 O 18 O 18 O臭氧同位素异构体的13个吸收带

作为C十三频带小号对称性16 ø 18 ø 18在从生成的光谱中观察到直径:臭氧同位素物种16 ö 2 / 18 ö 2记录950和3500厘米混合物-1。从理论上和实验上来看,这项工作类似于16 O 16 O 18上的工作。同位素同位素分析,最近发表[Barbe A,et al。J.Quant。光谱。辐射。转让,2018; 218; 231-247]。总共分配了11402次振动振动转换(对应于8784个较高状态能级)。使用从0.001到0.002 cm -1的均方根偏差对线位置进行建模。最终的比较表明实验和理论能带中心与从头算势能面预测的旋转常数之间有很好的一致性。通过观察和模拟光谱之间的比较来拟合或估算有效的偶极跃迁矩参数。补充材料中提供了使用有效的哈密顿量和包含61194个过渡的过渡力矩参数构建的线列表。

更新日期:2020-10-02
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