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Extended analysis of FTIR high resolution spectra of HD32S and HD34S in the region of the ν2 band: Positions and strengths of individual lines
摘要： The high resolution infrared spectra of deuterated hydrogen sulfide HDS were recorded with a Bruker IFS125HR Fourier transform infrared spectrometer (Zurich prototype ZP2001) and analyzed in the ν2 fundamental band region, 690–1510 cm?1. 2684 transitions with maximum values of the quantum numbers Jmax.=25 and Kmax.a=17 were assigned in the experimental spectra to the ν2 band (compared to Jmax.=22 and Kmax.a=10 in the preceding analogous studies) of HD32S. On this basis, 415 upper ro–vibrational energies were obtained, which were used then in the weighted fit of the Watson Hamiltonian parameters. 33 parameters obtained from the fit reproduce the 415 initial energy values with a root mean square deviation drms=1.1×10?? cm?1. An analysis of 418 experimental ro–vibrational line intensities of the ν2 band of HD32S was made using the Hartmann–Tran profile of individual lines, and results were applied in the fit of parameters of the effective dipole moment operator. Isotopic relations for the dipole moment parameters were derived and used for the fit procedure. The obtained 'model' parameters reproduce the initial line strengths with the drms=4.7%. A list of 2684 experimental transitions of HDS is generated together with the presentation of their individual line strengths predicted on the basis of the obtained effective dipole moment parameters. An analogous analysis was fulfilled for the ν2 band of the HD3?S isotopologue.
关键词： HD32S,isotopic substitution,FTIR,ν2 band,line positions,HD34S,high resolution spectra,line strengths,spectroscopic parameters
更新于2025-09-23 15:23:52
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High-resolution analysis of the 12.6?μm spectral region of the nitryl chloride ClNO2 molecule
摘要： The 12.6 μm region of nitryl chloride (ClNO2) has been recorded at high resolution (0.00102 cm?1) using a Fourier transform spectrometer and the SOLEIL synchrotron light source. ClNO2 was found during our studies of chlorine nitrate and, after fractional distillations it was introduced into a multipass White cell made of inert materials, with an optical path length of 5.4 m. 320 scans were recorded for the range 600–980 cm?1 at a total pressure of 0.23 hPa and a temperature of 250 K. A thorough analysis of the ν2, 2ν6 and 2ν3 bands of 35ClNO2 falling in this region has been carried out using a Hamiltonian model which takes explicitly into account the numerous resonances affecting the ro-vibrational energy levels; especially the C-type Coriolis resonance between the ν2 and the ν3 + ν6 modes. These two modes are only separated by less than 20 cm?1 and are thoroughly mixed. From the fittings, the following band centers were derived: νo(ν2) = 792.761264(60) cm?1, νo(ν3 + ν6) = 775.8923(20) cm?1 for 35ClNO2 where the uncertainties are one standard deviation. Due to their sharp Q branches falling into an atmospheric “window”, the detection of the ν2 bands might be an advantageous route for future attempts to quantify atmospheric ClNO2, using infrared techniques.
关键词： Nitryl chloride,Line positions,Coriolis and Fermi resonances,ClNO2,High-resolution fourier transform spectroscopy
更新于2025-09-10 09:29:36
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Extended analysis of the FTIR high–resolution spectrum of D232S in the region of the ν2 band
摘要： The high resolution infrared spectra of dideuterated hydrogen sulfide D2S were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) and analyzed in the ν2 fundamental band region, 750–1200 cm?1. The 1742 transitions (which is more than two times more than in the preceding analogous studies) were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax = 30 and Kmaxa = 21). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian, resulting in a set of 34 parameters which reproduces the initial 535 infrared ro–vibrational energy values from 1742 experimental line positions with a root mean square deviation drms = 1.31 × 10?4. An analysis of 280 experimental ro–vibrational line intensities (324 transitions) of the ν2 band was made using the Hartmann–Tran profile of individual lines, and the results were applied then in the fit of parameters of the effective dipole moment operator. Isotopic relations for the dipole moment parameters were derived and used for the fit procedure. The obtained “model dependent” parameters reproduce the initial line strengths with the drms = 2.5%. A list of 1742 experimental transitions of D2S is generated together with the presentation of their individual line strengths calculated on the basis of the obtained effective dipole moment parameters.
关键词： D2S high resolution spectra,v2 band: line positions and strengths,Spectroscopic parameters
更新于2025-09-04 15:30:14