Vol. 36, issue 11, article # 1

Bykov A. D., Voronin B. A. Isotopic shifts of vibrational-rotational lines of SO2. // Optika Atmosfery i Okeana. 2023. V. 36. No. 11. P. 869–873. DOI: 10.15372/AOO20231101 [in Russian].
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Abstract:

Simple isotopic relations relating the energy levels of the isotopologues 32S16O2, 33S16O2, and 34S16O2 with the levels of other isotopic variants are applied to calculations of vibrational-rotational energy leveles. To estimate the accuracy of the isotopic ratio, we calculated and compared with the measured line centers of the microwave spectrum of the 36S16O2 isotopologue. Comparison showed their quite satisfactory agreement at a level of 10-3 cm-1. Vibrational-rotational energy levels of sulfur dioxide isotopologues XS16O2, X = 35–38, up to J = 9 for five lower vibrational states are presented.

Keywords:

isotopic effect, isotopic shift, sulfur dioxide, vibrational-rotational spectra

References:

1. Venzk E. Report on Ambae (Vanuatu): Techreport // Smithsonian Institution. Bulletin of the Global Volcanism Network. 2018. V. 43, N 2. DOI: 10.5479/si.GVP.BGVN201807-257030.
2. Kumar P., Ellis J., Poirier B. Rovibrational bound states of SO2 isotopologues. I: Total angular momentum J = 0–10 // Chem. Phys. 2015. V. 450–451. P. 59–73. DOI: 10.1016/ j.chemphys.2015.02.007.
3. Kumar P., Poirier B. Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J = 11–20 // Chem. Phys. 2015. V. 461. P. 34–46. DOI: 10.1016/j.chemphys.2015.08.025.
4. Huang X., Schwenke D.W., Lee T.J. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm−1 // J. Chem. Phys. 2014. V. 140, N 11. P. 114311. DOI: 10.1063/1.4868327.
5. Huang X., Schwenke D.W., Lee T.J. Empirical infrared line lists for the SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2 // J. Mol. Spectrosc. 2015. V. 311. P. 19–24. DOI: 10.1016/j.jms.2015.01.010.
6. Underwood D.S., Tennyson J., Yurchenko S.N., Huang X., Schwenke D.W., Lee T.J., Clausen S., Fateev A. ExoMol molecular line lists. XIV. The rotation-vibration spectrum of hot SO2 // Mon. Not. R. Astron. Soc. 2016. V. 459, N 4. P. 3890–3899. DOI: 10.1093/mnras/stw849.
7. Huang X., Schwenke D.W., Lee T.J. Isotopologue consistency of semi-empirically computed infrared line lists and further improvement for rare isotopologues: CO2 and SO2 case studies // J. Quant. Spectrosc. Radiat. Transfer. 2019. V. 230. P. 222–246. DOI: 10.1016/j.jqsrt.2019.03.002.
8. Ulenikov O.N., Bekhtereva E.S., Krivchikova Y.V., Zamotaeva V.A., Buttersack T., Sydow C., Bauerecker S. Study of the high resolution spectrum of 32S16O18O: The ν1 and ν3 bands // J. Quant. Spectrosc. Radiat. Transfer. 2016. V. 168. P. 29–39. DOI: 10.1016/j.jqsrt.2015.08.010.
9. Ulenikov O.N., Bekhtereva E.S., Gromova O.V., Zamotaeva V.A., Kuznetsov S.I., Sydow C., Maul C., Bauerecker S. First high resolution analysis of the ν1 + ν2 and ν2 + ν3 bands of S18O2 // J. Quant. Spectrosc. Radiat. Transfer. 2016. V. 179. P. 187–197. DOI: 10.1016/j.jqsrt.2016.03.038.
10. Flaud J.-M., Blake T., Lafferty W. First high resolution analysis of the ν1, ν3, and ν1 + ν3 bands of sulphur dioxide 33S16O2 // Mol. Phys. 2017. V. 115, N 4. P. 447–453. DOI: 10.1080/00268976.2016.1269966.
11. Lovas J. Microwave spectral tables II. Triatomic molecules // J. Phys. Chem. Ref. Data. 1978. V. 7, N 4. P. 1445–1750. DOI: 10.1063/1.555588.
12. Zamotaeva V.A. Issledovanie kolebatel'no-vrashchatel'nyh spektrov izotopologov dioksida sery: avtoref. dis. kand. fiz.-mat. nauk: spets. 01.04.05 TPU, 2019.
13. Bykov A.D., Voronin B.A. Sdvig kolebatel'nyh urovnei energii molekul pri izotopozameshchenii. Izotopicheskii ryad i poluempiricheskii podhod // Optika atmosf. i okeana. 2023. V. 36, N 5. P. 339–345. DOI: 10.15372/A0020230501.
14. Meng Wang, Audi G., Kondev F.G., Huang W.J., Naimi S., Xing Xu The Ame2016 atomic mass evaluation (II). Tables, graphs and references // Chinese Phys. C. 2017. V. 41, N 3. P. 030003.
15. Tobias R., Furtenbacher T., Csaszar A.G., Naumenko O.V., Tennyson J., Flaud J.-M., Kumar P., Poirier B. Critical evaluation of measured rotational-vibrational transitions of four sulphur isotopologues of S16O2 // J. Quant. Spectrosc. Radiat. Transfer. 2018. V. 208. P. 152–163. DOI: 10.1016/j.jqsrt.2018.01.006.
16. Kauppi E., Halonen L. A simple curvilinear internal coordinate model for vibrational energy levels of hydrogen sulfide and sulfur dioxide. // J. Chem. Phys. 1992. V. 96. P. 2933–2941. DOI: 10.1063/1.461990.