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Ro–vibrational analysis of the first hexad of hydrogen sulfide: Line position and strength analysis of the 4ν2 band of H232S and H234S for HITRAN applications
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-08-03 , DOI: 10.1016/j.jqsrt.2020.107236
O.N. Ulenikov , E.S. Bekhtereva , O.V. Gromova , F. Zhang , N.I. Raspopova , C. Sydow , S. Bauerecker

The high resolution infrared spectrum of hydrogen sulfide H232S was recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer and analyzed in the region of 4400–5400 cm1 where ro–vibrational bands of the so–called first hexad of hydrogen sulfide are located. The present study is focused on the weak 4ν2 band. The 505 transitions with maximum values of the quantum numbers Jmax=17 and Kamax=8 (Jmax = 9 and Kamax=7 in the preceding studies) were assigned in the experimental spectrum. On this basis, 132 upper ro–vibrational energies (which is 2.5 times as high as in the preceding studies) were obtained. These data were used in the weighted fit of the Watson Hamiltonian parameters. The 28 varied parameters reproduce the 132 initial energy values with the root mean square deviation drms=3.5×104 cm1. Strength analysis of the 287 strongest experimentally recorded transitions was made by the fit of their line shapes with the Hartmann-Tran profile. The eight effective dipole moment parameters of the 4ν2 band were obtained from the weighted fit which reproduce the initial experimental line strengths with the drms=3.1%. A comparison of the obtained results with the results of variational calculations and HITRAN data is presented. For the first time, transitions of the 4ν2 band of H234S were assigned in the experimental spectrum.



中文翻译:

硫化氢的第一hexad的振转分析:4的线的位置和强度分析ν 2的H频带2个32 S和ħ 2 34个S代表HITRAN应用

硫化氢H的高分辨率红外光谱232用Bruker IFS 125HR傅立叶变换红外光谱仪记录S,并在4400-5400 cm范围内进行分析-1个所谓的硫化氢第一个六元组的旋转振动带位于此处。本研究的重点是弱4 ν 2频带。505跃迁具有量子数的最大值Ĵ最高=17ķ一种最高=8J max = 9并且ķ一种最高=7在先前的研究中)被分配到实验光谱中。在此基础上,获得了132个较高的振动能量(是先前研究的2.5倍)。这些数据用于Watson Hamiltonian参数的加权拟合。28个不同的参数可再现132个初始能量值,均方根偏差d均方根=3.5×10-4 厘米-1个。通过对287个最强实验记录的过渡的线形与Hartmann-Tran轮廓进行拟合,对强度进行了分析。4的八个有效偶极矩参数ν 2从加权拟合该再现初始实验线强度与获得带d均方根=3.1%。将获得的结果与变分计算结果和HITRAN数据进行比较。对于第一次,4的跃迁ν 2 H的带2 34 S沿实验光谱被分配。

更新日期:2020-08-03
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