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In this work we established the relationship between the crystalline structure symmetry, point defects and possible appearance of the ferroelectric-like polarization in HfO2-y nanoparticles. Notably, that XRD and EPR analysis revealed the formation of the ferroelectric-like orthorhombic phase in the oxygen-deficient HfO2-y nanoparticles (pure and doped with rare-earth element yttrium). DFT calculations showed that small HfO2 nanoparticles may become polar, especially in the presence of impurity atoms and/or oxygen vacancies. To explain the experimental results, we have modified the effective LGD model through the parameterization approach, focusing on the Landau expansion coefficients associated with the polar (FE) and antipolar (AFE) orderings, which agrees with the performed DFT calculations. The effective LGD model can be useful for the development of the novel generation of silicon-compatible ferroelectric nanomaterials based on the HfxZr1-xO2-y., Comment: 16 pages, 5 figures, 3 tables; submitted to "Semiconductor Physics, Quantum Electronics and Optoelectronics"

We investigate the adsorption of molecular hydrogen on pristine zinc oxide (ZnO) platelets. The volumetric and gravimetric hydrogen storage capacities of the ZnO monolayers are evaluated in a broad range of thermodynamic conditions (i.e., for temperatures in the range 77 K < T < 450 K, and for external gas pressures up to 200 bar). The thermodynamic properties and the microscopic spatial distribution of the adsorbed hydrogen fluid are assessed within the density functional theory of liquids for quantum fluids at finite temperature (QLDFT), and the adsorption enthalphies are obtained by fitting the computed adsorption densities to the Toth model isotherm. Compared to graphene platelets, the ZnO sheets impose a rather tighter confinement to the motion of the hydrogen molecules parallel to the surface. The isosteric heat of adsorption approaches 3.2 kJ/mol in the low density regime. This quantity shows a fairly smooth dependence on the hydrogen uptake for temperatures below 100 K, while it is shown to depend quite sensitively on the adsorbate density above this temperature., Comment: 28 pages, 8 figures

A new phosphorous mononitride (${}^{31}$P${}^{14}$N, ${}^{31}$P${}^{15}$N) line list PaiN covering infrared, visible and ultraviolet regions is presented. The PaiN line list extending to the $A\,{}^{1}\Pi$ -- $X\,{}^{1}\Sigma^{+}$ vibronic band system, replaces the previous YYLT ExoMol line list for PN. A thorough analysis of high resolution experimental spectra from the literature involving the $X\,{}^{1}\Sigma^{+}$ and $A\,{}^{1}\Pi$ states is conducted, and many perturbations to the $A\,{}^{1}\Pi$ energies are considered as part of a comprehensive MARVEL study. Ab initio potential energy and coupling curves from the previous work [Semenov et al., Phys. Chem. Chem. Phys., 23, 22057 (2021)] are refined by fitting their analytical representations to 1224 empirical energy levels determined using the MARVEL procedure. The PaiN line list is compared to previously observed spectra, recorded and calculated lifetimes, and previously calculated partition functions. The ab initio transition dipole moment curve for the $A$--$X$ band is scaled to match experimentally measured lifetimes. The line list is suitable for temperatures up to 5000 K and wavelengths longer than 121 nm. PaiN is available from www.exomol.com.

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 )., Comment: To be published in Monthly Notices of the Royal Astronomical Society

New line lists for four isotopologues of nickel monohydride, $^{58}$NiH, $^{60}$NiH, $^{62}$NiH, and $^{58}$NiD are presented covering the wavenumber range $<10000$ cm$^{-1}$ ($\lambda > 1$ $\mu$m), $J$ up to 37.5 for transitions within and between the three lowest-lying electronic states, ${X}\,^{2}\Delta$, ${W}\,^{2}\Pi$, and ${V}\,^{2}\Sigma^{+}$. The line lists are applicable for temperatures up to 5000 K. The line lists calculations are based on a recent empirical NiH spectroscopic model [Havalyova et al. J. Quant. Spectrosc. Radiat. Transf., 272, 107800, (2021)] which is adapted for the variational nuclear-motion code Duo. The model consists of potential energy curves, spin-orbit coupling curves, electronic angular momentum curves, spin-rotation coupling curves, $\Lambda$-doubling correction curve for $^2\Pi$ states and Born-Oppenheimer breakdown (BOB) rotational correction curves. New ab initio dipole moment curves, scaled to match the experimental dipole moment of the ground state, are used to compute Einstein A coefficients. The BYOT line lists are included in the ExoMol database at www.exomol.com.

A theoretical line list for $^{15}$NH$_3$ CoYuTe-15 is presented based on the empirical potential energy and ab initio dipole moments surfaces developed and used for the production of the ExoMol line list CoYuTe for $^{14}$NH$_3$. The ro-vibrational energy levels and wavefunctions are computed using the variational program TROVE. The line list ranges up to 10000 cm$^{-1}$ ($\lambda \geq 1$ $\mu$m) and contains 929 795 249 transitions between 1 269 961 states with $J\le 30$. The line list should be applicable for temperatures up to $\sim$1000 K. To improve the accuracy of the line positions, a set of experimentally-derived energy levels of $^{15}$NH$_3$ is produced using the MARVEL procedure. To this end, 37 experimental sources of the line positions of $^{15}$NH$_3$ available in the literature are collected, combined and systematised to produce a self-consistent spectroscopic network of 21095 $^{15}$NH$_3$ transitions covering 40 vibrational bands ranging up to 6818 cm$^{-1}$ and resulting in 2777 energy term values. These MARVEL energies are then used to replace the theoretical values in the CoYuTe-15 line list and also complemented by pseudo-MARVEL energies obtained by an isotopologue extrapolation using the previously reported MARVEL energies of the $^{14}$NH$_3$ parent isotopologue of ammonia. A list of 53856 high resolution transitions between MARVEL states and theoretical intensities is provided in the HITRAN format. Comparison with the recent experimental spectra of $^{15}$NH$_3$ illustrate the potential of the line list for detections and as an efficient assistant in spectroscopic assignments. The line list is available from www.exomol.com.

New hot line lists for five isotopologues of N$_2$O are presented, for the parent $^{14}$N$_2^{16}$O and 4 singly substituted species $^{14}$N$_2^{17}$O, $^{14}$N$_2^{18}$O, $^{14}$N$^{15}$N$^{16}$O and $^{15}$N$^{14}$N$^{16}$O. The line lists have been computed with the variational program TROVE using a new empirical potential energy surface (PES) and an accurate ab initio dipole moment surface of N$_2$O Ames-1. The PES was obtained by fitting to experimentally derived energies of N$_2$O compiled using the well established MARVEL procedure. Here we also introduce an `artificial symmetry group' $C_{\rm ns}$(AEM) for an efficient construction of rotation-vibrational basis set of a linear non-symmetric triatomic molecule of the XYZ type. The line lists cover the rotational excitations up to $J=160$ and the wavenumber range up to 20000 cm$^{-1}$. MARVEL energies are also used to improve predicted line positions resulting in excellent agreement with the available experimental spectra, as demonstrated. An extensive comparison with existing line lists for N$_2$O HITRAN, HITEMP, NOSL-296, NOSD-1000 and Ames-296K is provided. The line lists are freely accessible from www.exomol.com.

The best molecular line lists for astrophysical applications today require both high accuracy of line positions for strong lines as well as high overall completeness. The former is required to enable, for example, molecular detection in high-resolution cross-correlation observations of exoplanets, while completeness is required for accurate spectroscopic and radiative properties over broad temperature and spectral ranges. The use of empirical energies generated with the Marvel procedure is a standard way to improve accuracy; here we explore methods of extending the use of these levels using predicted shifts and isotopologue extrapolation, as well augmenting the levels from other sources such as effective Hamiltonian studies. These methods are used to update ExoMol line lists for the main 24Mg16O and 48Ti16O isotopologues, as well as for 24Mg17O, 24Mg18O, 25Mg16O, 26Mg16O, 46Ti16O, 47Ti16O, 49Ti16O and 50Ti16O; new Marvel results for 51V16O are also presented

Using the model of four sublattices, the Landau-Ginzburg-Devonshire-Kittel phenomenological approach and the Stephenson-Highland ionic adsorption model for the description of coupled polar and antipolar long-range orders in ferroics, we calculated analytically the phase diagrams and polar properties of Bi$_{1-x}$Sm$_x$FeO$_3$ nanoparticles covered by surface ions in dependence on their size, surface ions density, samarium content "x" and temperature. The size effects and ferro-ionic coupling govern the appearance and stability conditions of the long-range ordered ferroelectric, reentrant ferrielectric and antiferroelectric phases in the Bi1-xSmxFeO3 nanoparticles. Calculated phase diagrams are in a qualitative agreement with the X-ray diffraction phase analysis, electron paramagnetic resonance, infra-red spectroscopy and electrophysical measurements of the Bi$_{1-x}$Sm$_x$FeO$_3$ nanopowders sintered by the solution combustion method. The combined theoretical-experimental approach allows to establish the influence of the ferro-ionic coupling and size effects in Bi$_{1-x}$Sm$_x$FeO$_3$ nanoparticles on their polar properties., Comment: 53 pages, including 13 figures and 2 Appendixes, Revised version, Resubmitted to Physical Review B

The recent inference of sulphur dioxide (SO$_2$) in the atmosphere of the hot ($\sim$1100 K), Saturn-mass exoplanet WASP-39b from near-infrared JWST observations suggests that photochemistry is a key process in high temperature exoplanet atmospheres. This is due to the low ($<$1 ppb) abundance of SO$_2$ under thermochemical equilibrium, compared to that produced from the photochemistry of H$_2$O and H$_2$S (1-10 ppm). However, the SO$_2$ inference was made from a single, small molecular feature in the transmission spectrum of WASP-39b at 4.05 $\mu$m, and therefore the detection of other SO$_2$ absorption bands at different wavelengths is needed to better constrain the SO$_2$ abundance. Here we report the detection of SO$_2$ spectral features at 7.7 and 8.5 $\mu$m in the 5-12 $\mu$m transmission spectrum of WASP-39b measured by the JWST Mid-Infrared Instrument (MIRI) Low Resolution Spectrometer (LRS). Our observations suggest an abundance of SO$_2$ of 0.5-25 ppm (1$\sigma$ range), consistent with previous findings. In addition to SO$_2$, we find broad water vapour absorption features, as well as an unexplained decrease in the transit depth at wavelengths longer than 10 $\mu$m. Fitting the spectrum with a grid of atmospheric forward models, we derive an atmospheric heavy element content (metallicity) for WASP-39b of $\sim$7.1-8.0 $\times$ solar and demonstrate that photochemistry shapes the spectra of WASP-39b across a broad wavelength range., Comment: Published in Nature

The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. These data are widely used to model atmospheres of exoplanets, cool stars and other astronomical objects, as well as a variety of terrestrial applications. The 2024 data release reports the current status of the database which contains recommended line lists for 91 molecules and 224 isotopologues giving a total of almost 10$^{12}$ individual transitions. New features of the database include extensive "MARVELization" of line lists to allow them to be used for high resolutions studies, extension of several line lists to ultraviolet wavelengths, provision of photodissociation cross sections and extended provision of broadening parameters. Some of the in-house data specifications have been rewritten in JSON and moved to conformity with other international standards. Data products, including specific heats, a database of lifetimes for plasma studies, and the ExoMolHR web app which allows exclusively high resolution data to be extracted, are discussed.

PyExoCross is a Python adaptation of the ExoCross Fortran application, PyExoCross is designed for postprocessing the huge molecular line lists generated by the ExoMol project and other similar initiatives such as the HITRAN and HITEMP databases. PyExoCross generates absorption and emission stick spectra, cross-sections, and other properties (partition functions, specific heats, cooling functions, lifetimes, and oscillator strengths) based on molecular line lists. PyExoCross calculates cross-sections with four line profiles: Doppler, Gaussian, Lorentzian, and Voigt profiles in both sampling and binned methods; a number of options are available for computing Voigt profiles which we test for speed and accuracy. PyExoCross supports importing and exporting line lists in the ExoMol and HITRAN/HITEMP formats. PyExoCross also provides conversion between the ExoMol and HITRAN data formats. In addition, PyExoCross has extra code for users to automate the batch download of line list files from the ExoMol database., Comment: This version contains some minor corrections compared to the published version; 33 pages; and 13 high-resolution figures

This paper numerically investigates the influence of a fixed downstream control cylinder on the flow-induced vibration of an elastically-supported primary cylinder. These two cylinders are situated in a tandem arrangement with small dimensionless centre-to-centre spacing ($L/D$, $L$ is the intermediate spacing, and $D$ is the cylinder diameter). The present two-dimensional (2D) simulations are carried out in the low Reynolds number ($Re$) regime. The primary focus of this study is to reveal the underlying flow physics behind the transition from vortex-induced vibration to galloping in the response of the primary cylinder due to the presence of another fixed downstream cylinder. Two distinct flow field regimes, namely steady flow and alternate attachment regimes, are observed for different $L/D$ and Re values. Depending on the evolution of the near-field flow structures, four different wake patterns - `2S', `2P', `2C', and `aperiodic' - are observed. The corresponding vibration response of the upstream cylinder is characterized as interference galloping and extended vortex-induced vibration. As the $L/D$ ratio increases, the lift enhancement due to flow-induced vibration is seen to be weakened. The detailed correlation between the force generation and the near-wake interactions is investigated. The present findings will augment the understanding of vibration reduction or flow-induced energy harvesting of tandem cylindrical structures.

The Spin Physics Detector collaboration proposes to install a universal detector in the second interaction point of the NICA collider under construction (JINR, Dubna) to study the spin structure of the proton and deuteron and other spin-related phenomena using a unique possibility to operate with polarized proton and deuteron beams at a collision energy up to 27 GeV and a luminosity up to $10^{32}$ cm$^{-2}$ s$^{-1}$. As the main goal, the experiment aims to provide access to the gluon TMD PDFs in the proton and deuteron, as well as the gluon transversity distribution and tensor PDFs in the deuteron, via the measurement of specific single and double spin asymmetries using different complementary probes such as charmonia, open charm, and prompt photon production processes. Other polarized and unpolarized physics is possible, especially at the first stage of NICA operation with reduced luminosity and collision energy of the proton and ion beams. This document is dedicated exclusively to technical issues of the SPD setup construction.

Nowadays, at least two relics of the Big Bang have survived - the cosmological microwave background (CMB) and the cosmological neutrino background (C$\nu$B). Being the second most abundant particle in the Universe, the neutrino has a significant impact on its evolution from the Big Bang to the present day. Neutrinos affect the following cosmological processes: the expansion rate of the Universe, its chemical and isotopic composition, the CMB anisotropy and the formation of the large-scale structure of the Universe. Another relic neutrino background is theoretically predicted, it consists of non-equilibrium antineutrinos of Primordial Nucleosynthesis arising as a result of the decays of neutrons and tritium nuclei. Such antineutrinos are an indicator of the baryon asymmetry of the Universe. In addition to experimentally detectable active neutrinos, the existence of sterile neutrinos is theoretically predicted to generate neutrino masses and explain their oscillations. Sterile neutrinos can also solve such cosmological problems as the baryonic asymmetry of the Universe and the nature of dark matter. The recent results of several independent experiments point to the possibility of the existence of a light sterile neutrino. However, the existence of such a neutrino is inconsistent with the predictions of the Standard Cosmological Model. The inclusion of a non-zero lepton asymmetry of the Universe and/or increasing the energy density of active neutrinos can eliminate these contradictions and reconcile the possible existence of sterile neutrinos with Primordial Nucleosynthesis, the CMB anisotropy, and also reduce the H$_0$-tension. In this brief review, we discuss the influence of the physical properties of active and sterile neutrinos on the evolution of the Universe from the Big Bang to the present day.

We present a novel approach for studying the global dynamics of a vibro-impact pair, that is, a ball moving in a harmonically forced capsule. Motivated by a specific context of vibro-impact energy harvesting, we develop the method with broader non-smooth systems in mind. The seeming complications of the impacts of the ball with the capsule are exploited as useful non-smooth features in selecting appropriate return maps. This choice yields a computationally efficient framework for constructing return maps on short-time realizations from the state space of possible initial conditions rather than via long-time simulations often used to generate more traditional maps. The different dynamics in sub-regions in the state space yield a small collection of reduced polynomial approximations. Combined into a piecewise composite map, these capture transient and attracting behaviors and reproduce bifurcation sequences of the full system. Further ``separable'' reductions of the composite map provide insight into both transient and global dynamics. This composite map is valuable for cobweb analysis, which opens the door to computer-assisted global analysis and is realized via conservative auxiliary maps based on the extreme bounds of the maps in each subregion. We study the global dynamics of energetically favorable states and illustrate the potential of this approach in broader classes of dynamics., Comment: 36 pages, 27 figures

The goal of this white paper is to provide a snapshot of the data availability and data needs primarily for the Ariel space mission, but also for related atmospheric studies of exoplanets and brown dwarfs. It covers the following data-related topics: molecular and atomic line lists, line profiles, computed cross-sections and opacities, collision-induced absorption and other continuum data, optical properties of aerosols and surfaces, atmospheric chemistry, UV photodissociation and photoabsorption cross-sections, and standards in the description and format of such data. These data aspects are discussed by addressing the following questions for each topic, based on the experience of the "data-provider" and "data-user" communities: (1) what are the types and sources of currently available data, (2) what work is currently in progress, and (3) what are the current and anticipated data needs. We present a GitHub platform for Ariel-related data, with the goal to provide a go-to place for both data-users and data-providers, for the users to make requests for their data needs and for the data-providers to link to their available data. Our aim throughout the paper is to provide practical information on existing sources of data whether in databases, theoretical, or literature sources., Comment: 58 pages, submitted to RAS Techniques and Instruments (RASTI). The authors welcome feedback: corresponding author emails can be found as footnotes on page 2

Multi-reference configuration interaction (MRCI) potential energy curves (PECs) and spin-orbit couplings for the X $^2\Pi$, A $^2 \Sigma^+$, 1 $^2 \Sigma^-$, 1 $^4 \Sigma^-$, and 1 $^4 \Pi$ states of OH are computed and refined against empirical energy levels and transitions to produce a spectroscopic model. Predissociation lifetimes are determined by discretising continuum states in the variational method nuclear motion calculation by restricting the calculation to finite range of internuclear separations. Varying this range give a series of avoided crossings between quasi-bound states associated with the A $^2 \Sigma^+$ and continuum states, from which predissociation lifetimes are extracted. 424 quasi-bound A $^2 \Sigma^+$ state rovibronic energy levels are analysed and 374 predissociation lifetimes are produced, offering good coverage of the predissociation region. Agreement with measured lifetimes is satisfactory and a majority of computed results were within experimental uncertainty. A previously unreported A $^2 \Sigma^+$ state predissociation channel which goes via the X $^2\Pi$ is identified in the calculations. A python package, binslt, is produced to calculate predissociation lifetimes, associated line broadening parameters, and uncertainties from Duo *.states files is made available. The PECs and other curves from this work will be used to produce a rovibronic ExoMol linelist and temperature-dependent photodissociation cross sections for the hydroxyl radical., Comment: 14 Pages, 11 figures, 11 tables, 3 supplementary files. To be published in Journal of Chemical Physics

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 $\Delta K_s$ > 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 ($\Delta K_s$ and $\Delta W2$), 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., Comment: 20 pages, 16 figures

Hot Jupiters are among the best-studied exoplanets, but it is still poorly understood how their chemical composition and cloud properties vary with longitude. Theoretical models predict that clouds may condense on the nightside and that molecular abundances can be driven out of equilibrium by zonal winds. Here we report a phase-resolved emission spectrum of the hot Jupiter WASP-43b measured from 5-12 $\mu$m with JWST's Mid-Infrared Instrument (MIRI). The spectra reveal a large day-night temperature contrast (with average brightness temperatures of 1524$\pm$35 and 863$\pm$23 Kelvin, respectively) and evidence for water absorption at all orbital phases. Comparisons with three-dimensional atmospheric models show that both the phase curve shape and emission spectra strongly suggest the presence of nightside clouds which become optically thick to thermal emission at pressures greater than ~100 mbar. The dayside is consistent with a cloudless atmosphere above the mid-infrared photosphere. Contrary to expectations from equilibrium chemistry but consistent with disequilibrium kinetics models, methane is not detected on the nightside (2$\sigma$ upper limit of 1-6 parts per million, depending on model assumptions)., Comment: 61 pages, 13 figures, 4 tables. This preprint has been submitted to and accepted in principle for publication in Nature Astronomy without significant changes

When computing cross-sections from a line list, the result depends not only on the line strength, but also the line shape, pressure-broadening parameters, and line wing cut-off (i.e., the maximum distance calculated from each line centre). Pressure-broadening can be described using the Lorentz lineshape, but it is known to not represent the true absorption in the far wings. Both theory and experiment have shown that far from the line centre, non-Lorentzian behaviour controls the shape of the wings and the Lorentz lineshape fails to accurately characterize the absorption, leading to an underestimation or overestimation of the opacity continuum depending on the molecular species involved. The line wing cut-off is an often overlooked parameter when calculating absorption cross sections, but can have a significant effect on the appearance of the spectrum since it dictates the extent of the line wing that contributes to the calculation either side of every line centre. Therefore, when used to analyse exoplanet and brown dwarf spectra, an inaccurate choice for the line wing cut-off can result in errors in the opacity continuum, which propagate into the modeled transit spectra, and ultimately impact/bias the interpretation of observational spectra, and the derived composition and thermal structure. Here, we examine the different methods commonly utilized to calculate the wing cut-off and propose a standard practice procedure (i.e., absolute value of 25~cm$^{-1}$ for $P\leqslant$~200~bar and 100~cm$^{-1}$ for $P >$ ~200~bar) to generate molecular opacities which will be used by the open-access {\tt MAESTRO} (Molecules and Atoms in Exoplanet Science: Tools and Resources for Opacities) database. The pressing need for new measurements and theoretical studies of the far-wings is highlighted., Comment: 13 pages, 6 figures

The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used in nearly all practical applications. In cases when interactions between electronic states become important, the associated non-adiabatic effects are taken into account via the derivative couplings (DDRs), also known as non-adiabatic couplings (NACs). For diatomic molecules, the corresponding PECs in the adiabatic representation are characterized by avoided crossings. The alternative to the adiabatic approach is the diabatic representation, obtained via a unitary transformation of the adiabatic states by minimizing the DDRs. For diatomics, the diabatic representation has zero DDR and non-diagonal diabatic couplings (DCs) ensue. The two representations are fully equivalent and so should be the rovibronic energies and wavefunctions which result from the solution of the corresponding Schr\"{o}dinger equations. We demonstrate (for the first time), the numerical equivalence between the adiabatic and diabatic rovibronic calculations of diatomic molecules, using the ab initio curves of yttrium oxide (YO) and carbon monohydride (CH) as examples of two-state systems, where YO is characterized by a strong NAC, while CH has a strong diabatic coupling. Rovibronic energies and wavefunctions are computed using a new diabatic module implemented in variational rovibronic code DUO. We show that it is important to include both the Diagonal Born-Oppenheimer Correction (DBOC) and non-diagonal DDRs. We also show that convergence of the vibronic energy calculations can strongly depend on the representation of nuclear motion used and that no one representation is best in all cases., Comment: 50 pages, 9 figures, appendix with full derivations

To meet burning needs of high-resolution pressure-induced line-shape parameters in the UV/visible regions for hot-temperature industrial and atmospheric applications as well as current and future space missions, phase-shift theory is examined in its historical context, tested and revisited using accurate numerical potentials and advanced trajectory models. First, a general analysis for arbitrary molecular systems is conducted in terms of the dimensionless parameter $\alpha$ determined by the differences of the Lennard-Jones parameters in the final and initial electronic absorber's states. Temperature dependence, use of the power law and influence of Maxwell-Boltzmann averaging over relative velocities are addressed. Then, interaction-potential calculations are attempted for some representative molecular pairs (NO-Ar, NO-N$_2$, OH-Ar and OH-N$_2$) and the isotropic parts are fitted using the 12-6 Lennard-Jones form to get room and high-temperature line-broadening and line-shift coefficients which are compared to available measurements. It is shown that the phase-shift theory in its standard rectilinear-trajectory formulation provides linewidth and shift estimates accurate within 30-40 %. Attempted improvements using numerical potentials and curved trajectories lead to closer matches with measurements for some cases but also worsen the agreement for others. To ensure better theoretical predictions, introduction of correction terms to the usual phase-shift integral is suggested.

A semi-empirical IR/Vis line list, SOLIS, for the sulphur monoxide molecule $^{32}$S$^{16}$O is presented. SOLIS includes accurate empirical rovibrational energy levels, uncertainties, lifetimes, quantum number assignments, and transition probabilities in the form of Einstein $A$ coefficients covering the $X\,{}^{3}\Sigma^{-}$, $a\,{}^{1}\Delta^{ }$, $b\,{}^{1}\Sigma^{+}$, $A\,{}^{3}\Pi$, $B\,{}^{3}\Sigma^{-}$, $X\,{}^{\prime\prime3}\Sigma^{+}$, $A\,{}^{\prime 3}\Delta$ and $e\,{}^{1}\Pi$ systems and wavenumber range up to 43303.5 cm$^{-1}$ ($\geq 230.93$ nm) with $J\le 69$. SOLIS has been computed by solving the rovibronic Schr\"{o}dinger equation for diatomics using the general purpose variational code Duo and starting from a published ab initio spectroscopic model of SO (including potential energy curves, coupling curves, (transition) dipole moment curves) which is refined to experimental data. To this end, a database of 50106 experimental transitions, 48972 being non-redundant, has been compiled through the analysis of 29 experimental sources, and a self-consistent network of 8558 rovibronic energy levels for the $X$, $a$, $b$, $A$, $B$, and $C$ electronic states has been generated with the MARVEL algorithm covering rotational and vibrational quantum numbers $J \leq 69$ and $v \leq 30$ and energies up to 52350.40 cm$^{-1}$. No observed transitions connect to the $ B\,{}^{3}\Sigma^{-} (v = 0)$ state which is required to model perturbations correctly, so we leave fitting the $B\,{}^3\Sigma^-$ and $C\,{}^3\Pi$ state UV model to a future project. The SO line list is available at ExoMol from www.exomol.com., Comment: 16 pages, 12 figures

New ExoMol line lists AloHa for AlH and AlD are presented improving the previous line lists WYLLoT (Yurchenko et al., MNRAS 479, 1401 (2018)). The revision is motivated by the recent experimental measurements and astrophysical findings involving the highly excited rotational states of AlH in its $A\,^{1}\Pi-{X}\,^{1}\Sigma^{+}$ system. A new high-resolution emission spectrum of ten bands from the ${A}\,^{1}\Pi-{X}\,^{1}\Sigma^{+}$ system of AlD, in the region $17300 - 32000$ cm$^{-1}$ was recorded with a Fourier transform spectrometer, which probes the predissociative $A\,^1\Pi$ $v=2$ state. The AlD new line positions are combined with all available experimental data on AlH and AlD to construct a comprehensive set of empirical rovibronic energies of AlH and AlD covering the $X\,^1\Sigma^+$ and $A\,^1\Pi$ electronic states using the MARVEL approach. We then refine the spectroscopic model WYLLoT to our experimentally derived energies using the nuclear-motion code Duo and use this fit to produce improved line lists for $^{27}$AlH, $^{27}$AlD and $^{26}$AlH with a better coverage of the rotationally excited states of $A\,^1\Pi$ in the predissociative energy region. The lifetimes of the predissociative states are estimated and are included in the line list using the new ExoMol data structure, alongside the temperature-dependent continuum contribution to the photo-absorption spectra of AlH. The new line lists are shown to reproduce the experimental spectra of both AlH and AlD well, and to describe the AlH absorption in the recently reported Proxima Cen spectrum, including the strong predissociative line broadening. The line lists are included into the ExoMol database www.exomol.com.

In this paper, we present analytical proof demonstrating that the Sandwiched Volterra Volatility (SVV) model is able to reproduce the power-law behavior of the at-the-money implied volatility skew, provided the correct choice of the Volterra kernel. To obtain this result, we assess the second-order Malliavin differentiability of the volatility process and investigate the conditions that lead to explosive behavior in the Malliavin derivative. As a supplementary result, we also prove a general Malliavin product rule.