Comparative line position and line strength analysis of the 𝜈2∕𝜈4 dyad of 12CD4 and 13CD4
| Parent link: | Journal of Quantitative Spectroscopy and Radiative Transfer.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 311.— 2023.— Article number 108770, 11 p. |
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| Other Authors: | , , , , , , , , |
| Summary: | Title screen A highly accurate ro-vibrational analysis of FTIR spectra (line positions of 13CD4 and line strengths of both the 12CD4 and 13CD4 species) is presented. The high-resolution infrared spectra of both molecules were measured with a Bruker IFS125 HR Fourier transform infrared spectrometer at an optical resolution of 0.003 cm−1 and analyzed in the regions of 800–1400 cm−1 where the 𝜈2∕𝜈4 dyad is located. The number of 901 transitions with 𝐽 max = 23 were assigned to the 𝜈4 and 𝜈2 bands of 13CD4 (this number is about 5.3 times higher in comparison with the number of known assigned transitions for 13CD4 ). The weighted fit of experimental line positions was made using the Hamiltonian model which takes into account the resonance interactions between the (0001, 𝐹2 ) and (0100, 𝐸) vibrational states. As a result, set of 18 fitted parameters of the (0001, 𝐹2 )/(0100, 𝐸) vibrational states of 13CD4 was determined which reproduce the initial 901 experimental ro–vibrational line positions with the 𝑑rms = 2.59 × 10−4 cm−1 , which is close to the experimental uncertainty of the recorded spectra and about 1330 times better in comparison with the reproduction of the same line position values by the use of parameters from Loëte et al. (1983). The analysis of 1557 experimental lines of the dyad of 12CD4 and 131 lines of the dyad of 13CD4 was fulfilled with the Hartmann–Tran profile to simulate the measured line shape and to determine experimental line intensities. Sets of 6/1 varied effective dipole moment parameters of 12CD4 / 13CD4 are determined which reproduce the initial 1557/131 line strengths with the 𝑑rms = 4.80% and 4.21%. Lists of the assigned line positions and strengths in the studied region are presented as the Supplementary data to this paper Текстовый файл AM_Agreement |
| Language: | English |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://doi.org/10.1016/j.jqsrt.2023.108770 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=682097 |
| Summary: | Title screen A highly accurate ro-vibrational analysis of FTIR spectra (line positions of 13CD4 and line strengths of both the 12CD4 and 13CD4 species) is presented. The high-resolution infrared spectra of both molecules were measured with a Bruker IFS125 HR Fourier transform infrared spectrometer at an optical resolution of 0.003 cm−1 and analyzed in the regions of 800–1400 cm−1 where the 𝜈2∕𝜈4 dyad is located. The number of 901 transitions with 𝐽 max = 23 were assigned to the 𝜈4 and 𝜈2 bands of 13CD4 (this number is about 5.3 times higher in comparison with the number of known assigned transitions for 13CD4 ). The weighted fit of experimental line positions was made using the Hamiltonian model which takes into account the resonance interactions between the (0001, 𝐹2 ) and (0100, 𝐸) vibrational states. As a result, set of 18 fitted parameters of the (0001, 𝐹2 )/(0100, 𝐸) vibrational states of 13CD4 was determined which reproduce the initial 901 experimental ro–vibrational line positions with the 𝑑rms = 2.59 × 10−4 cm−1 , which is close to the experimental uncertainty of the recorded spectra and about 1330 times better in comparison with the reproduction of the same line position values by the use of parameters from Loëte et al. (1983). The analysis of 1557 experimental lines of the dyad of 12CD4 and 131 lines of the dyad of 13CD4 was fulfilled with the Hartmann–Tran profile to simulate the measured line shape and to determine experimental line intensities. Sets of 6/1 varied effective dipole moment parameters of 12CD4 / 13CD4 are determined which reproduce the initial 1557/131 line strengths with the 𝑑rms = 4.80% and 4.21%. Lists of the assigned line positions and strengths in the studied region are presented as the Supplementary data to this paper Текстовый файл AM_Agreement |
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| DOI: | 10.1016/j.jqsrt.2023.108770 |