arXiv subjects

Jonathan Tennyson

Publications and source records attributed to Jonathan Tennyson.

At least 55 records · Page 3Linked to original sources

arXiv2023

ExoMol line lists -- LII. Line Lists for the Methylidyne Cation (CH+)

Comprehensive and accurate rovibronic line lists for the X $^{1}Σ^{+}$ and A $^{1}Π$ states of $^{12}$C$^{1}$H$^{+}$ and $^{13}$C$^{1}$H$^{+}$ which should be applicable up to temperatures of 5000 K are presented. Available empirical potential energy curves and high-level ab initio dipole and transition dipole moment curves are used with the program LEVEL to compute rovibronic energy levels and Einstein $A$ coefficients. $Λ$-doubling is incorporated into the energy levels and $A$-coefficients involving the A $^{1}Π$ state using an empirical method. For $^{12}$C$^{1}$H$^{+}$, line positions are improved by using both laboratory and astronomical observational spectra as input to the MARVEL procedure. The $^{12}$C$^{1}$H$^{+}$ line list contains 1505 states and 34194 transitions over the frequency range of 0 - 33010 cm$^{-1}$ ($λ> 300$ nm). Comparisons with observed astronomical and laboratory spectra give very good agreement. The PYT CH$^{+}$ line lists and partition functions are available from the ExoMol database at www.exomol.com.

astro-ph.SR↗

arXiv2023

ExoMol line lists -- LI. Molecular line list for lithium hydroxide (LiOH)

A new molecular line list for lithium hydroxide ($^{7}$Li$^{16}$O$^{1}$H) covering wavelengths $λ> 1 μ$m (the 0-10000 cm$^{-1}$ range) is presented. The OYT7 line list contains over 331 million transitions between rotation-vibration energy levels with total angular momentum up to $J=95$ and is applicable for temperatures up to $T\approx 3500$ K. Line list calculations are based on a previously published, high-level \textit{ab initio} potential energy surface and a newly computed dipole moment surface of the ground $\tilde{X}\,^1Σ^+$ electronic state. Lithium-containing molecules are important in a variety of stellar objects and there is potential for LiOH to be observed in the atmospheres of exoplanets. This work provides the first, comprehensive line list of LiOH and will facilitate its future molecular detection. The OYT7 line list along with the associated temperature- and pressure-dependent opacities can be downloaded from the ExoMol database at www.exomol.com and the CDS astronomical database.

astro-ph.SR↗

arXiv2023

ExoMol line lists -- L: High-resolution line lists of H$_3^+$, H$_2$D$^+$, D$_2$H$^+$ and D$_3^+$

New MiZo line lists are presented for the D$_2$H$^+$ and D$_3^+$ isotopologues of H$_3^+$. These line lists plus the existing H$_3^+$ MiZATeP and the Sochi H$_2$D$^+$ line lists are updated using empirical energy levels generated using the MARVEL procedure for H$_3^+$, H$_2$D$^+$ and D$_2$H$^+$, and effective Hamiltonian energies for D$_3^+$ for which there is significantly less laboratory data available. These updates allow accurate frequencies for far infrared lines for these species to be predicted. Assignments of the energy levels of H$_3^+$ and D$_3^+$ are extended using a combination of high accuracy variational calculations and analysis of transition intensities. All line lists are made available via www.exomol.com.

astro-ph.SR↗

arXiv2023

Data structures for photoabsorption within the ExoMol project

The ExoMol database currently provides comprehensive line lists for modelling the spectroscopic properties of molecules in hot atmospheres. Extending the spectral range of the data provided to ultraviolet (UV) wavelengths brings into play three processes not currently accounted for in the ExoMol data structure, namely photodissociation, which is an important chemical process in its own right,the opacity contribution due to continuum absorption and predissociation which can lead to significant and observable line broadening effects. Data structures are proposed which will allow these processes to be correctly captured and the (strong) temperature-dependent effects predicted for UV molecular photoabsorption in general and photodissociation in particular to be represented.

astro-ph.EP↗

arXiv2023

A spectroscopic thermometer: individual vibrational band spectroscopy with the example of OH in the atmosphere of WASP-33b

Individual vibrational band spectroscopy presents an opportunity to examine exoplanet atmospheres in detail by distinguishing where the vibrational state populations of molecules differ from the current assumption of a Boltzmann distribution. Here, retrieving vibrational bands of OH in exoplanet atmospheres is explored using the hot Jupiter WASP-33b as an example. We simulate low-resolution spectroscopic data for observations with the JWST's NIRSpec instrument and use high resolution observational data obtained from the Subaru InfraRed Doppler instrument (IRD). Vibrational band-specific OH cross section sets are constructed and used in retrievals on the (simulated) low and (real) high resolution data. Low resolution observations are simulated for two WASP-33b emission scenarios: under the assumption of local thermal equilibrium (LTE) and a toy non-LTE model for vibrational excitation of selected bands. We show that mixing ratios for individual bands can be retrieved with sufficient precision to allow the vibrational population distributions of the forward models to be reconstructed. A simple fit for the Boltzmann distribution in the LTE case shows that the vibrational temperature is recoverable in this manner. For high resolution, cross-correlation applications, we apply the individual vibrational band analysis to an IRD spectrum of WASP-33b, applying an 'un-peeling' technique. Individual detection significances for the two strongest bands are shown to be in line with Boltzmann distributed vibrational state populations consistent with the effective temperature of the WASP-33b atmosphere reported previously. We show the viability of this approach for analysing the individual vibrational state populations behind observed and simulated spectra including reconstructing state population distributions.

astro-ph.EP↗

arXiv2022

An empirical spectroscopic model for eleven electronic states of VO

Previously-determined empirical energy levels are used to construct a rovibronic model for the $\mathrm{X}\,^4Σ^-$, $\mathrm{A}'\,^4Φ$, $\mathrm{A}\,^4Π$, $\mathrm{B}\,^4Π$, $\mathrm{C}\,^4Σ^-$, $\mathrm{D}\,^4Δ$, $\mathrm{1}\,^2Δ$, $\mathrm{1}\,^2Σ^+$, $\mathrm{1}\,^2Φ$, $\mathrm{1}\,^2Π$ and $\mathrm{2}\,^2Π$ electronic states of vanadium mononoxide. The spectrum of VO is characterized by many couplings and crossings between the states associated with these curves. The model is based on the use of potential energy curves, represented as extended Morse oscillators, and couplings (spin-orbit, spin-spin, angular momentum), represented by polynomials, which are tuned to the data plus an empirical allowance for spin-rotation couplings. The curves are used as input for the variational nuclear motion code \duo. For the $\mathrm{X}\,^4Σ^-$, $\mathrm{1}\,^2Φ$ and $\mathrm{1}\,^2Π$ states the model reproduces the observed energy to significantly better than 0.1 $\mathrm{cm}^{-1}$. For the other states the standard deviations are between 0.25 and 1.5 $\mathrm{cm}^{-1}$. Further experimental data and consideration of hyperfine effects would probably be needed to significantly improve this situation.

physics.chem-ph↗

arXiv2022

A variational model for the hyperfine resolved spectrum of VO in its ground electronic state

A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}\,^4Σ^-$ electronic ground state. To give the correct electron spin splitting of the $\mathrm{X}\,^4Σ^-$ state, electron spin dipolar interaction within the ground state and the spin-orbit coupling between $\mathrm{X}\,^4Σ^-$ and two excited states, $\mathrm{A}\,^4Π$ and $\mathrm{1}\,^2Σ^+$, are calculated ab initio alongside hyperfine interaction terms. Four hyperfine coupling terms are explicitly considered: Fermi-contact interaction, electron spin-nuclear spin dipolar interaction, nuclear spin-rotation interaction and nuclear electric quadrupole interaction. These terms are included as part of a full variational solution of the nuclear-motion Schrödinger equation performed using program DUO, which is used to generate both hyperfine-resolved energy levels and spectra. To improve the accuracy of the model, ab initio curves are subject to small shifts. The energy levels generated by this model show good agreement with the recently derived empirical term values. This and other comparisons validate both our model and the recently developed hyperfine modules in DUO.

physics.chem-ph↗

arXiv2022

ExoMol line lists -- {XLVI}: Empirical rovibronic spectra of silicon mononitrate (SiN) covering the 6 lowest electronic states and 4 isotopologues

Silicon mononitride ($^{28}$Si$^{14}$N, $^{29}$Si$^{14}$N, $^{30}$Si$^{14}$N, $^{28}$Si$^{15}$N) line lists covering infrared, visible and ultraviolet regions are presented. The \name\ line lists produced by ExoMol include rovibronic transitions between six electronic states: \XS, \AS, \BS, \DS, \asi, \bsi. The \ai\ potential energy and coupling curves, computed at the multireference configuration interaction (MRCI/aug-cc-pVQZ) level of theory, are refined for the observed states by fitting their analytical representations to 1052 experimentally derived SiN energy levels determined from rovibronic bands belonging to the $X$--$X$, $A$--$X$ and $B$--$X$ electronic systems through the MARVEL procedure. The SiNful line lists are compared to previously observed spectra, recorded and calculated lifetimes, and previously calculated partition functions. SiNful is available via the \url{www.exomol.com} database.

astro-ph.EP↗

arXiv2022

ExoMol line lists -- XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)

Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmospheres will rely on accurate molecular opacity data. Here, we present the first comprehensive molecular line list of CaOH covering the \A--\X\ rotation-vibration-electronic and \X--\X\ rotation-vibration bands. The newly computed OYT6 line list contains over 24.2 billion transitions between 3.2 million energy levels with rotational excitation up to $J=175.5$. It is applicable to temperatures up to $T=3000$~K and covers the 0\,--\,35\,000~cm$^{-1}$ range (wavelengths $λ> 0.29$~$μ$m) for rotational, rotation-vibration and the \A--\X\ electronic transition. The strong band around 16\,000~cm$^{-1}$ ($λ= 0.63$~$μ$m) is likely to be of interest in future astronomical observations, particularly in hot rocky exoplanets where temperatures can become extremely high. The OYT6 line list has been generated using empirically-refined \X\ and \A\ state potential energy surfaces, high-level \textit{ab initio} transition dipole moment surfaces and a rigorous treatment of both Renner-Teller and spin-orbit coupling effects, which are necessary for correctly modelling the CaOH spectrum. Post-processing of the CaOH line list has been performed so as to tailor it to high-resolution applications, i.e.\ by replacing calculated energy levels with more accurate empirically-derived values (where available), hence improving the accuracy of the predicted line positions in certain regions. The OYT6 line list is available from the ExoMol database at http://www.exomol.com and the CDS astronomical database.

astro-ph.EP↗

arXiv2022

ExoMol line lists -- XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)

New molecular line lists for calcium monohydride ($^{40}$Ca$^{1}$H) and magnesium monohydride ($^{24}$Mg$^{1}$H) and its minor isotopologues ($^{25}$Mg$^{1}$H and $^{26}$Mg$^{1}$H) are presented. The rotation-vibration-electronic (rovibronic) line lists, named \texttt{XAB}, consider transitions involving the \X, \A, and \BBp\ electronic states in the 0--30\,000~cm$^{-1}$ region (wavelengths $λ> 0.33$~$μ$m) and are suitable for temperatures up to 5000 K. A comprehensive analysis of the published spectroscopic literature on CaH and MgH is used to obtain new extensive datasets of accurate rovibronic energy levels with measurement uncertainties and consistent quantum number labelling. These datasets are used to produce new spectroscopic models for CaH and MgH, composed of newly empirically-refined potential energy curves and couplings in/between the different electronic states (e.g.\ spin-orbit, electronic angular momentum, Born-Oppenheimer breakdown, spin-rotation, $Λ$-doubling) and previously published \textit{ab initio} transition dipole moment curves. Along with Einstein $A$ coefficients, state lifetimes and Landé $g$-factors are provided, the latter being particularly useful as CaH and MgH can be used to probe stellar magnetic fields. Computed energy levels have been replaced with the more accurate empirical values (if available) when post-processing the line lists, thus tailoring the line lists to high resolution applications. The \texttt{XAB} line lists are available from the ExoMol database at http://www.exomol.com and the CDS astronomical database.

astro-ph.EP↗

arXiv2022

An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

We present an ab initio study of the rovibronic spectra of sulfur monoxide ($^{32}$S$^{16}$O) using internally contracted multireference confoguration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states $X^{3}Σ^{-}$, $a^{1}Δ$, $b^{1}Σ^{+}$, $c^{1}Σ^{-}$, $A^{\prime\prime 3}Σ^{+}$, $A^{\prime 3}Δ$, $A^{3}Π$, $B^{3}Σ^{-}$, $C^{3}Π$, $d^{1}Π$, $e^{1}Π$, $C^{\prime 3}Π$, and $(3)^{1}Π$ ranging up to 66800 cm$^{-1}$. The ab initio spectroscopic model includes 13 potential energy curves, 23 dipole and transition dipole moment curves, 23 spin-orbit curves, and 14 electronic angular momentum curves. A diabatic representation is built by removing the avoided crossings between the spatially degenerate pairs $C^{3}Π- C^{\prime 3}Π$ and $e^{1}Π- (3)^{1}Π$ through a property-based diabatisation method. We also present non-adiabatic couplings and diabatic couplings for these avoided crossing systems. All phases for our coupling curves are defined, and consistent, providing the first fully reproducible spectroscopic model of SO covering the wavelength range longer than 147 nm. Finally, an ab initio rovibronic spectrum of SO is computed.

physics.chem-ph↗

arXiv2022

AlH lines in the blue spectrum of Proxima Centauri

The recently-computed ExoMol line lists for isotopologues of AlH are used to analyse the blue spectrum (4000-4500 Å) of Proxima Cen (M5.5 V). Comparison of the observed and computed spectra enables the identification of a large number of 27AlH lines of the A1Π - X1Σ+ band system: the spectral range covering 1-0, 0-0 and 1-1 bands is dominated by clearly resolved AlH lines. We reveal the diffuse nature of transitions close to the dissociation limit which appears in the form of increasingly wider(up to 5 Å) and shallower (up to the continuum confusion limit) AlH line profiles. The predicted wavelengths of AlH diffuse lines are systematically displaced. The effect broadening by pre-dissociation states on the line profiles is included by increasing the radiative damping rate by up to 5 orders of magnitude. We determine empirical values of damping rates for a number of the clean 0-0 Q-branch transitions by comparing the observed and synthetic stellar spectra. We find excellent agreement between our damping rates and lifetimes available in the literature. A comparison of 27Al1H ExoMol and REALH spectra shows that the observed spectrum is better described by the ExoMol line list. A search for 26Al1H lines in the Proxima Cen spectrum does not reveal any notable features; giving an upper limit of 27Al1H/26Al1H {>} 100.

astro-ph.SR↗

arXiv2022

Twinkle -- a small satellite spectroscopy mission for the next phase of exoplanet science

With a focus on off-the-shelf components, Twinkle is the first in a series of cost competitive small satellites managed and financed by Blue Skies Space Ltd. The satellite is based on a high-heritage Airbus platform that will carry a 0.45 m telescope and a spectrometer which will provide simultaneous wavelength coverage from 0.5-4.5 $\rm{μm}$. The spacecraft prime is Airbus Stevenage while the telescope is being developed by Airbus Toulouse and the spectrometer by ABB Canada. Scheduled to begin scientific operations in 2025, Twinkle will sit in a thermally-stable, sun-synchronous, low-Earth orbit. The mission has a designed operation lifetime of at least seven years and, during the first three years of operation, will conduct two large-scale survey programmes: one focused on Solar System objects and the other dedicated to extrasolar targets. Here we present an overview of the architecture of the mission, refinements in the design approach, and some of the key science themes of the extrasolar survey.

astro-ph.IM↗

arXiv2022

The Variational Quantum Eigensolver: a review of methods and best practices

The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are constrained in their accuracy due to the computational limits. The VQE may be used to model complex wavefunctions in polynomial time, making it one of the most promising near-term applications for quantum computing. Finding a path to navigate the relevant literature has rapidly become an overwhelming task, with many methods promising to improve different parts of the algorithm. Despite strong theoretical underpinnings suggesting excellent scaling of individual VQE components, studies have pointed out that their various pre-factors could be too large to reach a quantum computing advantage over conventional methods. This review aims to provide an overview of the progress that has been made on the different parts of the algorithm. All the different components of the algorithm are reviewed in detail including representation of Hamiltonians and wavefunctions on a quantum computer, the optimization process, the post-processing mitigation of errors, and best practices are suggested. We identify four main areas of future research:(1) optimal measurement schemes for reduction of circuit repetitions; (2) large scale parallelization across many quantum computers;(3) ways to overcome the potential appearance of vanishing gradients in the optimization process, and how the number of iterations required for the optimization scales with system size; (4) the extent to which VQE suffers for quantum noise, and whether this noise can be mitigated. The answers to these open research questions will determine the routes for the VQE to achieve quantum advantage as the quantum computing hardware scales up and as the noise levels are reduced.

quant-ph↗

arXiv2022

Original Research By Young Twinkle Students (ORBYTS): Ephemeris Refinement of Transiting Exoplanets III

We report photometric follow-up observations of thirteen exoplanets (HATS-1 b, HATS2 b, HATS-3 b, HAT-P-18 b, HAT-P-27 b, HAT-P-30 b, HAT-P-55 b, KELT-4A b, WASP-25 b, WASP-42 b, WASP-57 b, WASP-61 b and WASP-123 b), as part of the Original Research By Young Twinkle Students (ORBYTS) programme. All these planets are potentially viable targets for atmospheric characterisation and our data, which were taken using the LCOGT network of ground-based telescopes, will be combined with observations from other users of ExoClock to ensure that the transit times of these planets continue to be well-known, far into the future.

astro-ph.EP↗

arXiv2022

ExoMol photodissociation cross sections I: HCl and HF

Photon initiated chemistry, \textit{i.e.} the interaction of light with chemical species, is a key factor in the evolution of the atmosphere of exoplanets. For planets orbiting stars in UV-rich environments, photodissociation induced by high energy photons dominates the atmosphere composition and dynamics. The rate of photodissociation can be highly dependent on atmospheric temperature, as increased temperature leads to increased population of vibrational excited states and the consequent lowering of the photodissociation threshold. This paper inaugurates a new series of papers presenting computed temperature-dependent photodissociation cross sections with rates generated for different stellar fields. Cross sections calculations are performed by solving the time-independent Schrödinger equation for each electronic state involved in the process. Here photodissociation cross sections for hydrogen chloride and hydrogen fluoride are computed for a grid of 34 temperatures between 0 and 10~000 K. Use of different radiation fields shows that for the Sun and cooler stars the photodissociation rate can increase exponentially for molecular temperatures above 1000 K; conversely the photodissociation rates in UV rich fields instead are almost insensitive to the temperature of the molecule. Furthermore, these rates show extreme sensitivity to the radiation model used for cool stars, suggesting that further work on these may be required. The provision of an ExoMol database of cross sections is discussed.

physics.chem-ph↗

arXiv2022

2022 Review of Data-Driven Plasma Science

Data science and technology offer transformative tools and methods to science. This review article highlights latest development and progress in the interdisciplinary field of data-driven plasma science (DDPS). A large amount of data and machine learning algorithms go hand in hand. Most plasma data, whether experimental, observational or computational, are generated or collected by machines today. It is now becoming impractical for humans to analyze all the data manually. Therefore, it is imperative to train machines to analyze and interpret (eventually) such data as intelligently as humans but far more efficiently in quantity. Despite the recent impressive progress in applications of data science to plasma science and technology, the emerging field of DDPS is still in its infancy. Fueled by some of the most challenging problems such as fusion energy, plasma processing of materials, and fundamental understanding of the universe through observable plasma phenomena, it is expected that DDPS continues to benefit significantly from the interdisciplinary marriage between plasma science and data science into the foreseeable future.

physics.plasm-ph↗

arXiv2022

Sub-percent accuracy for the intensity of a near infrared water line at 10670 cm$^{-1}$: experiment and analysis

Laser measurements of the intensity of (201) 3$_{22}$ -- (000) 2$_{21}$ near-infrared water absorption line at 10670.1 \cm\ are made using three different Herriott cells. These measurements determine the line intensity with an standard deviation below of 0.3~\% by consideration of the new geometrically derived formula for the opt ical path length without approximations. This determination together with the current accepted value leads to an overall uncertainty of 0.7~\% of the experimentally assessed line intensity which is compared with previous {\it ab initio} predictions. It is found that steady improvements in the both the dipole moment surface (DMS) and potential energy surface (PES) used in the theoretical studies leads to systematic better agreement with the observation, with the most recent prediction agreeing closely with the experiment.

physics.chem-ph↗