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 ]]> 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 ]]> The ν3 bands of 17O17O18O and 17O18O17O ozone isotopomers https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673517 Wed 22 Jan 2020 13:14:22 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 ]]> Infrared spectra of 16O3 in the 900-5600 cm-1 range revisited: Empirical corrections to the S&MPO and HITRAN2020 line lists https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000925248 Wed 14 Dec 2022 10:41:38 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 ]]> Ozone formation in ternary collisions: theory and experiment reconciled https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001002358 Wed 07 Jun 2023 15:15:37 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 ]]> Cavity-ring-down spectroscopy of the heavy ozone isotopologue 18O3: Analysis of a high energy band near 95% of the dissociation threshold https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000898731 Tue 20 Sep 2022 13:33:49 KRAT ]]> High resolution infrared spectroscopy in support of ozone atmospheric monitoring and validation of the potential energy function https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001002851 Tue 20 Jun 2023 22:23:36 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 ]]> Does the "reef structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000526504 Tue 11 Dec 2018 09:31:06 KRAT ]]> Franck-Condon factors and vibronic patterns of singlet-triplet transitions of 16O3 molecule falling near the dissociation threshold and above https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000902767 Tue 08 Nov 2022 13:50:57 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 ]]> Ab initio predictions and laboratory validation for consistent ozone intensities in the MW, 10 and 5 μm ranges https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673680 Thu 23 Jan 2020 13:58:16 KRAT ]]> Reduced matrix elements for collisionally induced transitions of 12CH4 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000673681 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 ]]> 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 ]]> Present status and perspectives of line-by-line analysis of the PH3 absorption spectrum in the Octad range between 2800 and 3600 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522248 Sat 06 May 2017 10:33:37 KRAT ]]> Modeling of CRDS 12CH4 spectra at 80аK in the 6539-6800 cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522385 Sat 06 May 2017 09:44:36 KRAT ]]> Methane high-T partition function from contact transformations and variational calculations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522384 Sat 06 May 2017 09:44:31 KRAT ]]> Wave functions and lifetimes of ozone metastable states above the dissociation threshold: impact on the dynamics https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522577 Mon 24 Apr 2017 11:53:29 KRAT ]]> Theoretical Reims-Tomsk Spectroscopic line lists (TheoReTS) for molecules of planetological and astrophysical interes https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000538901 Mon 24 Apr 2017 11:52:57 KRAT ]]> Present status and perspectives of line-by-line analyses of the PH3 absorption spectrum in the Octad range between 2800 and 3600 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522470 Mon 24 Apr 2017 10:43:17 KRAT ]]> Methane High-T partition function from contact transformations and variational calculations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522438 Mon 24 Apr 2017 10:36:05 KRAT ]]> Measurement and modelling of cold 13CH4 spectra from 2.1 to 2.7 μm https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000538885 Mon 24 Apr 2017 10:29:05 KRAT ]]> Fourier transform 12CH3D spectra in the region 3800 - 8000 cm-1. Direct comparison to ab initio calculation https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522443 Mon 24 Apr 2017 10:22:09 KRAT ]]> FTIR ozone spectra: focus on the 16O18O18OCS symmetry isotopic species https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000538714 Mon 24 Apr 2017 10:22:08 KRAT ]]> Highly exited molecular states: challenge for spectroscopy, dynamics and astrophysics https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000537696 Mon 24 Apr 2017 10:21:57 KRAT ]]> Convergence and isotopic studies of methane spectra by global variational calculations https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522485 Mon 24 Apr 2017 10:15:15 KRAT ]]> Accurate first-principles spectra predictions for ethylene from full 12D ab initio surfaces https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000538882 Mon 24 Apr 2017 10:15:07 KRAT ]]> Accurate ab inition predictions of methane spectra up to 12000 cm-1 at various T-conditions https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522481 Mon 24 Apr 2017 10:15:05 KRAT ]]> Analyses of four bands of the 16O18O18O isotopologue of ozone by CRDS in the 5850-6920 cm-1 region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000537697 Mon 24 Apr 2017 10:15:03 KRAT ]]> First-principles calculation of energy levels and spectra for AB4, ABC3 type molecules https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522499 Mon 24 Apr 2017 10:15:02 KRAT ]]> Assignment and modeling of the spectrum of 13CH4 recorded at 80 K between 5853 and 6200 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000538907 Mon 24 Apr 2017 10:14:55 KRAT ]]> Ab initio variational predictions for high-resolution laser spectroscopy: Assignment of 107 new sub-bands of methane in the Icosad range 6280-7800 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522442 Mon 24 Apr 2017 10:07:58 KRAT ]]> Ab initio calculations of energy levels and ro-vibrational spectra for SiH4 molecule https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522486 Mon 24 Apr 2017 09:46:58 KRAT ]]> Fourier Transform Spectroscopy of two trace gases namely Methane and Carbon monoxide for planetary and atmospheric research application https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000618985 Mon 22 Jan 2018 09:30:34 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 ]]> Detection and analysis of three highly excited vibrational bands of 16O3 by CW-CRDS near the dissociation threshold https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569501 Mon 19 Nov 2018 13:11:49 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 ]]> S&MPO - An information system for ozone spectroscopy on the WEB https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000486440 Mon 17 Dec 2018 09:41:51 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 ]]> CRDS detection and modelling of vibrational bands of 18O3 approaching the dissociation threshold (7400–7920 cm−1) https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000507080 Mon 03 Dec 2018 10:31:44 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 ]]> Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553925 Mon 03 Dec 2018 09:42:46 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 ab initio dipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000645478 Fri 21 Dec 2018 09:50:23 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 ]]> 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 ]]> First-principles computed rate constant for the O + O2 isotopic exchange reaction now matches experiment https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000790097 Fri 18 Dec 2020 11:24:06 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 ]]> Analyses of infrared FT spectra of asymmetric ozone isotopologue 16O16O18O in the range 950-3850 cm-1 https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000790027 Fri 18 Dec 2020 10:42:06 KRAT ]]> A global line list for HDO between 0 and 35000 cm−1 constructed using multiphoton spectra https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000892184 Fri 15 Apr 2022 13:50:22 KRAT ]]> First principles calculation of rovibrational spectra for SiH4 molecule https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522379 Fri 05 May 2017 14:43:31 KRAT ]]> First principles calculation of energy levels and spectra for AB4, ABC3 type molecules https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522286 Fri 05 May 2017 14:36:27 KRAT ]]> Combining ab initio, variational and contact transformation methods for accurate spectra predictions: from three- to six-atomic molecules https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522317 Fri 05 May 2017 12:51:28 KRAT ]]> Analyses of 16O16O18O asymmetric ozone isotopic species in the whole 800 6500 cm-1 infrared spectral region https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522323 Fri 05 May 2017 12:23:32 KRAT ]]> Analysis of six new band of 18O3 recorded by CRDS thechnique in the 7400-7920 cm-1 spectral range https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522236 Fri 05 May 2017 12:23:31 KRAT ]]> Assignment and modeling of 13CH4 from 5853 to 6200 cm-1: preliminary results https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000536734 Fri 05 May 2017 12:23:28 KRAT ]]> Wave functions and lifetimes of ozone metastable states above the dissociation threshold: impact on the dynamics https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522197 Fri 05 May 2017 10:59:33 KRAT ]]> Ab initio calculation of ro-vibrational spectra for GeH4 molecule https://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000522358 Fri 05 May 2017 10:45:33 KRAT ]]>