arXiv subjects

S. N. Yurchenko

Publications and source records attributed to S. N. Yurchenko.

At least 19 recordsLinked to original sources

arXiv2025

The HITRAN2024 methane update

Spectroscopic parameters of methane from many different studies were gathered to improve the HITRAN database towards its 2024 version. After a validation process using high-resolution FTS and CRDS spectra, about 80,000 lines of the four most abundant isotopologues were replaced from the dyad to the triacontad regions. These changes amount to 51,000 transition wavenumbers, 18,000 line intensities, 33,000 pressure-broadening half-widths, and 3300 assignments. 44,000 new lines were added with 16,000 old lines removed, extending the database from 12,000 cm$^{-1}$ up to 14,000 cm$^{-1}$, and covering some gaps. A greater focus was brought on the pentad, octad, and tetradecad regions, targeted by several remote sensing instruments. In these regions, comparisons of spectral fits from multiple line lists were performed, taking only the parameters that provide best fit for each line. In the $\nu _3$ band, in addition to replacing the previous values, speed-independent pressure broadening parameters of $^{12}$CH$_4$ were gathered and used to fit Pad\'e-approximant functions. These functions then replaced any outdated experimental data in $\nu _3$, missing data in the new lines, as well as the values that were determined to be outside their physical boundaries. The CH$_3$D broadening parameters were replaced in the same manner, for missing and low or high values, using a semi-empirical formula instead.

astro-ph.EP↗

arXiv2024

ExoMol Line Lists -- LXII: Ro-Vibrational Energy Levels and Line-Strengths for the Propadienediylidene (C3) in its Ground Electronic State

Improved opacities are needed for modelling the atmospheres and evolution of cool carbon-rich stars and extra-solar planets; in particular, contributions made by the astrophysically important propadienediylidene (C$_3$) molecule need, at a minimum, to be determined using a line list which includes all significant transitions in the energy range of interest. We report variational calculations giving ro-vibrational energy levels and corresponding line-strengths for $^{12}$C$_3$, $^{12}$C$^{13}$C$^{12}$C and $^{12}$C$^{12}$C$^{13}$C. In the $^{12}$C$_3$ case we obtain 2166503 ro-vibrational state energies $\le$ 20000 cm$^{-1}$ for the electronic $\tilde{X}^1 \Sigma_g^+$ ground-state. Comparison with experiment indicates a maximum error of +/- 0.03 cm$^{-1}$ in calculated positions of lines involving an upper state energy $\lesssim$ 4000 cm$^{-1}$. For lines with upper state energies $\gtrsim$ 4000 cm$^{-1}$ to have comparable line-position accuracies, conical intersections would need to be accounted for in an adopted potential energy surface. Line lists and associated opacities are provided in the ExoMol Database http://www.exomol.com ).

astro-ph.SR↗

arXiv2024

Spectroscopic confirmation of high-amplitude eruptive YSOs and dipping giants from the VVV survey

During the pre-main-sequence (pre-MS) evolution stage of a star, significant amounts of stellar mass are accreted during episodic accretion events, such as multi-decade FUor-type outbursts. Here, we present a near-infrared spectroscopic follow-up study of 33 high-amplitude (most with $ΔK_s$ > 4 mag) variable sources discovered by the Vista Variables in the Via Lactea (VVV) survey. Based on the spectral features, 25 sources are classified as eruptive young stellar objects (YSOs), including 15 newly identified FUors, six with long-lasting but EXor-like bursts of magnetospheric accretion and four displaying outflow-dominated spectra. By examining the photometric behaviours of eruptive YSOs, we found most FUor-type outbursts have higher amplitudes ($ΔK_s$ and $ΔW2$), faster eruptive timescales and bluer infrared colours than the other outburst types. In addition, we identified seven post-main sequence variables apparently associated with deep dipping events and an eruptive star with deep AlO absorption bands resembling those seen in the V838 Mon stellar merger.

astro-ph.SR↗

arXiv2023

The molecular chemistry of Type Ibc supernovae, and diagnostic potential with the James Webb Space Telescope

We aim to investigate how the molecular chemistry in stripped-envelope supernovae (SESNe) affect physical conditions and optical spectra, and produce ro-vibrational emission in the mid-infrared (MIR). We also aim to assess the diagnostic potential of observations of such MIR emission with JWST. We coupled a chemical kinetic network including carbon, oxygen, silicon, and sulfur-bearing molecules into the nonlocal thermal equilibrium (NLTE) spectral synthesis code SUMO. We let four species - CO, SiO, SiS, and SO - participate in NLTE cooling of the gas to achieve self-consistency between the molecule formation and the temperature. We applied the new framework to model the spectrum of a Type Ic SN in the 100-600d time range. Molecules are predicted to form in SESN ejecta in significant quantities (typical mass $10^{-3}$ $M_\odot$) throughout the 100-600d interval. The impact on the temperature and optical emission depends on the density of the oxygen zones and varies with epoch. For example, the [O I] 6300, 6364 feature can be quenched by molecules from 200 to 450d depending on density. The MIR predictions show strong emission in the fundamental bands of CO, SiO, and SiS, and in the CO and SiO overtones. Type Ibc SN ejecta have a rich chemistry and considering the effect of molecules is important for modeling the temperature and atomic emission in the nebular phase. Observations of SESNe with JWST hold promise to provide the first detections of SiS and SO, and to give information on zone masses and densities of the ejecta. Combined optical, near-infrared, and MIR observations can break degeneracies and achieve a more complete picture of the nucleosynthesis, chemistry, and origin of Type Ibc SNe.

astro-ph.SR↗

arXiv2021

ExoMol molecular line lists -- XLIII: Rovibronic molecular line list the low-lying two states of NaO

The sodium monoxide radical (NaO) is observed in night glow in the Earth's mesosphere and likely has astronomical importance. This study concerns the optical transitions within the ground X $^2Π$ state and to the very low-lying ($T_{\textrm e}\approx 2000$ cm$^{-1}$) excited A $^2Σ^+$ state. A line list consisting of rovibronic term values, allowed electric dipole transitions, Einstein coefficients, and partition functions for varying temperature are produced due to a variational solution of the coupled-channel Schrödinger equations using the program \Duo. MRCI \textit{ab initio} calculations characterising the potential energy curves of the both states, spin-orbit and $L$-uncoupling non-adiabatic matrix elements, as well as permanent and transition dipole moments were integral in formation of the final deperturbation model. \textit{Ab initio} potential energy curves are represented in the analytical Extended-Morse-Oscillator form and refined, along with the spin-orbit and $L$-uncoupling functions, by least-squares fitting to the available spectroscopic data. The input experimental data consisted of pure rotational transitions within the fine structure components of the X $^2Π$ state for $v''\in [0,3]$ vibrational levels as well as the rovibronic A $^2Σ^+(v'=0) \leftarrow$ X $^2Π(v''=0)$ transitions, both with limited coverage over rotational excitation. The lack of data detailing the vibrational structure of the X and A states prompts a request for further experimental study of higher excited levels which would provide a robust spectroscopic model. The NaO NaOUCMe line list is available via www.exomol.com and the CDS database.

physics.chem-ph↗

arXiv2021

Detectable Abundance of Cyanoacetylene (HC$_3$N) Predicted on Reduced Nitrogen-Rich Super-Earth Atmospheres

We predict that cyanoacetylene (HC$_3$N) is produced photochemically in the atmosphere of GJ 1132 b in abundances detectable by the James Webb Space Telescope (JWST), assuming that the atmosphere is hydrogen dominated and rich in molecular nitrogen (N$_2$), methane (CH$_4$) and hydrogen cyanide (HCN), as described by Swain et al. (2021). First, we construct line list and cross-sections for HC$_3$N. Then we apply these cross-sections and the model atmosphere of Swain et al. (2021) to a radiative transfer model in order to simulate the transmission spectrum of GJ 1132 b as it would be seen by JWST, accounting for the uncertainty in the retrieved abundances. We predict that cyanoacetylene features at various wavelengths, with a clear lone feature at 4.5 $μ$m, observable by JWST after one transit. This feature persists within the $1-σ$ uncertainty of the retrieved abundances of HCN and CH$_4$. The signal is detectable for stratospheric temperatures $\lesssim 600$ K and moderate stratospheric mixing ($10^6 \, {\rm cm^2 \, s^{-1}} \lesssim K_{zz} \lesssim 10^8 \, {\rm cm^2 \, s^{-1}}$). Our results also indicate that HC$_3$N is an important source of opacity that future retrieval models should consider.

astro-ph.EP↗

arXiv2021

ExoMol line lists -- XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH

Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to $T=3500$ K are presented. The KOH OYT4 line list covers the 0-6000 cm$^{-1}$ (wavelengths $λ> 1.67$ $μ$m) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to $J=255$. The NaOH OYT5 line list covers the 0 - 9000 cm$^{-1}$ (wavelengths $λ> 1.11$ $μ$m) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to $J=206$. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.

astro-ph.EP↗

arXiv2020

ExoMol line lists -- XL. Ro-vibrational molecular line list for the hydronium ion (H$_3$O$^+$)

A new line list for hydronium (H$_3$$^{16}$O$^+$) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H$_3$O$^+$ was obtained by refining an ab initio surface through a global fit to the experimentally determined ro-vibrational energies collected from the literature covering the ground, $ν_1^{\pm}$, $ν_2^{\pm}$, $2ν_2^{\pm}$, $ν_3^{\pm}$ and $ν_4^{\pm}$ vibrational states. The line list covers the wavenumber range up to 10 000 cm$^{-1}$ (wavelengths $>1 μ$m) and should be complete for temperatures up to $T=1500$ K. This is the first comprehensive line list for H$_3$O$^+$ with extensive wavenumber coverage and accurate transitional probabilities. Prospects of detection of hydronium in spectra of solar system giant planets as well as exoplanets are discussed. The eXeL line list is publicly available from the ExoMol and CDS databases.

astro-ph.EP↗

arXiv2020

ExoMol line lists -- XXXIX. Ro-vibrational molecular line list for CO$_2$

A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its ground electronic state, covering the wavenumber range 0-20000 cm$^{-1}$ ($λ>0.5$ $μ$m) with the upper and lower energy thresholds of 36 000 cm$^{-1}$ and 16 000 cm$^{-1}$, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the Ames-2 accurate empirical potential energy surface. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface using variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol databases.

astro-ph.EP↗

arXiv2020

Hot Exoplanet Atmospheres Resolved with Transit Spectroscopy (HEARTS) IV. A spectral inventory of atoms and molecules in the high-resolution transmission spectrum of WASP-121 b

Aims: We survey the transmission spectrum of WASP-121 b for line-absorption by metals and molecules at high spectral resolution, and elaborate on existing interpretations of the optical transmission spectrum observed with HST/STIS and WFC3. Methods: We use the cross-correlation technique and direct differential spectroscopy to search for sodium and other neutral and ionised atoms, TiO, VO and SH in high-resolution transit spectra obtained with the HARPS spectrograph. We inject models assuming chemical and hydrostatic equilibrium with varying temperature and composition to enable model comparison, and employ two bootstrap methods to test the robustness of our detections. Results: We detect neutral Mg, Na, Ca, Cr, Fe, Ni and V, which we predict exists in equilibrium with a significant quantity of VO, supporting earlier observations by HST/WFC3. Non-detections of Ti and TiO support the hypothesis that Ti is depleted via a cold-trap mechanism as has been proposed in the literature. Atomic line depths are under-predicted by hydrostatic models by a factor of 1.5 to 8, confirming recent findings that the atmosphere is extended. We predict the existence of significant concentrations of gas-phase TiO$_2$, VO$_2$ and TiS, which could be important absorbers at optical and NIR wavelengths in hot Jupiter atmospheres, but for which accurate line-list data is currently not available. We find no evidence for absorption by SH, and find that inflated atomic lines can plausibly explain the slope of the transmission spectrum observed in the NUV with HST/STIS. The Na D lines are significantly broadened and show a difference in their respective depths of 15 scale heights, which is not expected from isothermal hydrostatic theory.

astro-ph.EP↗

arXiv2020

MARVEL analysis of the measured high-resolution rovibronic spectra of the calcium monohydroxide radical (CaOH)

The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, amongst other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states ($\tilde{X}\,^2Σ^+$, $\tilde{A}\,^2Π$, $\tilde{B}\,^2Σ^+$, $\tilde{C}\,^2Δ$, $\tilde{D}\,^2Σ^+$) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labelling and measurement uncertainties. The dataset covers rotational excitation up to $J=62.5$ for molecular states below 29\,000~cm$^{-1}$. The analysis was performed using the MARVEL algorithm, which is a robust procedure based on the theory of spectroscopic networks. The dataset provided will significantly aid future interstellar, circumstellar and atmospheric detections of CaOH, as well as assisting in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.

physics.chem-ph↗

arXiv2020

ExoMol line lists -- XXXVIII. High-temperature molecular line list of silicon dioxide (SiO$_{\mathbf{2}}$)

Silicon dioxide (SiO$_2$) is expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering its possible detection. Here, we present the first, comprehensive molecular line list for SiO$_2$. The line list, named OYT3, covers the wavenumber range 0\,--\,6000~cm$^{-1}$ (wavelengths $λ> 1.67$~$μ$m) and is suitable for temperatures up to $T=3000$~K. Almost 33 billion transitions involving 5.69 million rotation-vibration states with rotational excitation up to $J=255$ have been computed using robust first-principles methodologies. The OYT3 line list is available from the ExoMol database at http://www.exomol.com.

astro-ph.EP↗

arXiv2019

Identifiable Acetylene Features Predicted for Young Earth-like Exoplanets with Reducing Atmospheres undergoing Heavy Bombardment

The chemical environments of young planets are assumed to be largely influenced by impacts of bodies lingering on unstable trajectories after the dissolution of the protoplanetary disk. We explore the chemical consequences of impacts within the context of reducing planetary atmospheres dominated by carbon monoxide, methane and molecular nitrogen. A terawatt high-power laser was selected in order to simulate the airglow plasma and blast wave surrounding the impactor. The chemical results of these experiments are then applied to a theoretical atmospheric model. The impact simulation results in substantial volume mixing ratios within the reactor of 5% hydrogen cyanide (HCN), 8% acetylene (C$_2$H$_2$), 5% cyanoacetylene (HC$_3$N) and 1% ammonia (NH$_3$). These yields are combined with estimated impact rates for the Early Earth to predict surface boundary conditions for an atmospheric model. We show that impacts might have served as sources of energy that would have led to steady-state surface quantities of 0.4% C$_2$H$_2$, 400 ppm HCN and 40 ppm NH$_3$. We provide simulated transit spectra for an Earth-like exoplanet with this reducing atmosphere during and shortly after eras of intense impacts. We predict that acetylene is as observable as other molecular features on exoplanets with reducing atmospheres that have recently gone through their own `Heavy Bombardments', with prominent features at 3.05 $μ$m and 10.5 $μ$m.

astro-ph.EP↗

arXiv2018

ExoMol line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K

Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, $^{12}$CH$_3{}^{35}$Cl and $^{12}$CH$_3{}^{37}$Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to $T=1200\,$K and consider transitions with rotational excitation up to $J=85$ in the wavenumber range $0$--$6400\,$cm$^{-1}$ (wavelengths $λ> 1.56\,μ$m). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to $J=5$, and an established {\it ab initio} dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.

astro-ph.EP↗

arXiv2018

A population study of gaseous exoplanets

We present here the analysis of 30 gaseous extrasolar planets, with temperatures between 600 and 2400 K and radii between 0.35 and 1.9 $R_\mathrm{Jup}$. The quality of the HST/WFC3 spatially scanned data combined with our specialized analysis tools allow us to study the largest and most self-consistent sample of exoplanetary transmission spectra to date and examine the collective behavior of warm and hot gaseous planets rather than isolated case-studies. We define a new metric, the Atmospheric Detectability Index (ADI) to evaluate the statistical significance of an atmospheric detection and find statistically significant atmospheres around 16 planets out of the 30 analysed. For most of the Jupiters in our sample, we find the detectability of their atmospheres to be dependent on the planetary radius but not on the planetary mass. This indicates that planetary gravity plays a secondary role in the state of gaseous planetary atmospheres. We detect the presence of water vapour in all of the statistically detectable atmospheres, and we cannot rule out its presence in the atmospheres of the others. In addition, TiO and/or VO signatures are detected with 4$σ$ confidence in WASP-76 b, and they are most likely present in WASP-121 b. We find no correlation between expected signal-to-noise and atmospheric detectability for most targets. This has important implications for future large-scale surveys.

astro-ph.EP↗

arXiv2017

ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K

A variationally computed $^{28}$SiH$_4$ rotation-vibration line list applicable for temperatures up to $T=1200\,$K is presented. The line list, called OY2T, considers transitions with rotational excitation up to $J=42$ in the wavenumber range $0$--$5000\,$cm$^{-1}$ (wavelengths $λ> 2\,μ$m). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to $J=6$, and a previously reported \textit{ab initio} dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol database and the CDS database.

physics.chem-ph↗

arXiv2016

The ExoMol project: Software for computing large molecular line lists

The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: {\sc Duo} which computed vibronic spectra for diatomics, {\sc DVR3D} which computes rotation-vibration spectra for triatomics, and {\sc TROVE} which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé $g$-factors by {\sc Duo} and the calculation of resonance states by {\sc DVR3D}. Significant algorithmic improvements are reported for both {\sc DVR3D} and {\sc TROVE}. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.

physics.chem-ph↗

arXiv2016

Detection of an atmosphere around the super-Earth 55 Cancri e

We report the analysis of two new spectroscopic observations of the super-Earth 55 Cancri e, in the near infrared, obtained with the WFC3 camera onboard the HST. 55 Cancri e orbits so close to its parent star, that temperatures much higher than 2000 K are expected on its surface. Given the brightness of 55 Cancri, the observations were obtained in scanning mode, adopting a very long scanning length and a very high scanning speed. We use our specialized pipeline to take into account systematics introduced by these observational parameters when coupled with the geometrical distortions of the instrument. We measure the transit depth per wavelength channel with an average relative uncertainty of 22 ppm per visit and find modulations that depart from a straight line model with a 6$σ$ confidence level. These results suggest that 55 Cancri e is surrounded by an atmosphere, which is probably hydrogen-rich. Our fully Bayesian spectral retrieval code, T-REx, has identified HCN to be the most likely molecular candidate able to explain the features at 1.42 and 1.54 $μ$m. While additional spectroscopic observations in a broader wavelength range in the infrared will be needed to confirm the HCN detection, we discuss here the implications of such result. Our chemical model, developed with combustion specialists, indicates that relatively high mixing ratios of HCN may be caused by a high C/O ratio. This result suggests this super-Earth is a carbon-rich environment even more exotic than previously thought.

astro-ph.EP↗