https://vital.lib.tsu.ru/vital/access/manager/Index ${session.getAttribute("locale")} 5 The HITRAN2020 molecular spectroscopic database https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000927115 Wed 25 Jan 2023 09:26:16 KRAT ]]> First-principles calculations of infrared spectra for three ethylene isotopologues: 13C2H4, 13C12CH4 and 12C2H3 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673609 Wed 22 Jan 2020 13:56:05 KRAT ]]> Atlas of experimental and theoretical high-temperature methane cross sections from T = 295 to 1000 K in the near-infrared https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673521 Wed 22 Jan 2020 13:14:31 KRAT ]]> Improved line list of 12CH4 in the 3760–4100 cm−1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673526 Wed 22 Jan 2020 13:07:13 KRAT ]]> Preliminary analysis of the interacting pentad bands (ν2+2ν4,ν2+ν3,4ν2,ν1+2ν2,2ν1) of CF4 in the 16000-1800cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673525 Wed 22 Jan 2020 13:07:11 KRAT ]]> New accurate theoretical line lists of 12CH4 and 13CH4 in the 0-13400 cm-1 range: Application to the modeling of methane absorption in Titan's atmosphere https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000646784  0.75 µm). These lists are built from extensive variational calculations using our recent ab initio potential and dipole moment surfaces and will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru). Validation of these lists is presented throughout the present paper. For the sample of lines where upper energies were available from published analyses of experimental laboratory 12CH4 spectra, small empirical corrections in positions were introduced that could be useful for future high-resolution applications. We finally apply the TheoRetS line list to model Titan spectra as observed by VIMS and by DISR, respectively onboard Cassini and Huygens. These data are used to check that the TheoReTS line lists are able to model observations. We also make comparisons with other experimental or theoretical line lists. It appears that TheoRetS gives very reliable results better than ExoMol and even than HITRAN2012, except around 1.6 µm where it gives very similar results. We conclude that TheoReTS is suitable to be used for the modeling of planetary radiative transfer and photometry. A re-analysis of spectra recorded by the DISR instrument during the descent of the Huygens probe suggests that the CH4 mixing ratio decreases with altitude in Titan’s stratosphere, reaching a value of above the 110 km altitude]]> Wed 16 Jan 2019 10:21:24 KRAT ]]> Methane high-temperature partition function from contact transformations and variational calculations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569504 Wed 12 Apr 2017 09:44:13 KRAT ]]> Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569502 Wed 12 Apr 2017 09:44:04 KRAT ]]> Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm-1) https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000575402 Wed 10 May 2017 10:41:34 KRAT ]]> Modelling of the 2ν1-ν1 and ν1 band transitions of 13CH4 using high resolution Raman spectroscopy measurements https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000923590 Tue 29 Nov 2022 11:40:11 KRAT ]]> The 2020 edition of the GEISA spectroscopic database https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000923450 Tue 29 Nov 2022 10:23:15 KRAT ]]> Improved line list of 12CH4 in the 4100–4300 cm−1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001002556 Tue 13 Jun 2023 19:52:27 KRAT ]]> High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001003258 Tue 04 Jul 2023 18:06:45 KRAT ]]> High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001010899 Thu 30 Nov 2023 13:03:27 KRAT ]]> Assignment and modeling of the 13CH4 cold absorption spectrum in the 5471–5852 cm−1 spectral range https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673684 Thu 23 Jan 2020 13:58:12 KRAT ]]> Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopome https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673683 Thu 23 Jan 2020 13:58:06 KRAT ]]> An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569831 Thu 20 Apr 2017 11:02:55 KRAT ]]> GOSAT-2014 methane spectral line list https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569830 Thu 20 Apr 2017 11:02:54 KRAT ]]> Measurements and modeling of long-path 12CH4 spectra in the 4800–5300cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000486428 Thu 13 Dec 2018 10:22:58 KRAT ]]> Total internal partition sums for the HITRAN2020 database https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000902594 Thu 03 Nov 2022 09:28:57 KRAT ]]> Line list for NF3 molecule in the 1750–1950 cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000672537 Mon 30 Dec 2019 09:32:39 KRAT ]]> The methane absorption spectrum near 1.73 µm (5695–5850 cm−1): Empirical line lists at 80 K and 296 K and rovibrational assignments https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000787712 Mon 23 Nov 2020 09:25:12 KRAT ]]> Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000998070 Mon 20 Mar 2023 15:48:18 KRAT ]]> First fully ab initio potential energy surface of methane with a spectroscopic accuracy https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000563275 Mon 20 Feb 2017 16:19:50 KRAT ]]> Theoretical hot methane line lists up to T=2000 K for astrophysical applications https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000526535 10−29 cm mol−1. These new lists are expected to be quantitatively accurate with respect to the precision of available and currently planned observations of astrophysical objects with improved spectral resolution.]]> Mon 17 Dec 2018 09:49:16 KRAT ]]> Accurate first-principles calculations for (CH3D)-C-12 infrared spectra from isotopic and symmetry transformations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000490593 Mon 10 Dec 2018 16:29:06 KRAT ]]> The 13CH4 absorption spectrum in the Icosad range (66007692 cm1) at 80 K and 296 K: Empirical line lists and temperature dependence https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553975 Mon 03 Dec 2018 11:55:46 KRAT ]]> TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553983 Mon 03 Dec 2018 11:48:37 KRAT ]]> Measurements and modeling of cold 13CH4 spectra in the 3750-4700 cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553991 Mon 03 Dec 2018 09:50:12 KRAT ]]> Full-dimensional potential energy and dipole moment surfaces of GeH4 molecule and accurate first-principle rotationally resolved intensity predictions in the infrared https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553849 Mon 03 Dec 2018 09:42:45 KRAT ]]> First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50-700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553972 5 × 10-27 cm/molecule. Comparisons with experimental spectra carried out in this study showed that for the most active infrared bands, the accuracy of band centers in our theoretical lists is better on average than 0.3 cm-1, and the integrated absorbance errors in the intervals relevant for spectral analyses are about 1−3%. These lists can be applied to simulations of absorption and emission spectra, radiative and non-LTE processes, and opacity calculations for planetary and astrophysical applications.]]> Mon 03 Dec 2018 09:42:39 KRAT ]]> Analyses and modeling of the 12CH4 spectrum at 80K between 6539 and 6800 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000554216 Mon 03 Dec 2018 09:35:38 KRAT ]]> Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000896417 Fri 24 Jun 2022 12:02:49 KRAT ]]> Accurate line intensities of methane from first-principles calculations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000645473 Fri 21 Dec 2018 09:50:20 KRAT ]]> The 13CH4 absorption spectrum at 80 K: Assignment and modeling of the lower part of the Tetradecad in the 4970–5470 cm−1 spectral range https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000787632 Fri 20 Nov 2020 11:18:08 KRAT ]]> Partition sums for non-local thermodynamic equilibrium conditions for nine molecules of importance in planetary atmospheres https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001001279 Fri 19 May 2023 11:04:13 KRAT ]]> Assignment and modelling of 12CH4 spectra in the 5550-5695, 5718-5725 and 5792-5814 cm-1 regions https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000790108 Fri 18 Dec 2020 11:24:03 KRAT ]]> Understanding global infrared opacity and hot bands of greenhouse molecules with low vibrational modes from first-principles calculations: the case of CF4 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000790099 Fri 18 Dec 2020 11:24:01 KRAT ]]>