arXiv subjects

Christian Hill

Publications and source records attributed to Christian Hill.

17 recordsLinked to original sources

arXiv2025

ExoAtom: A Database of Atomic Spectra in ExoMol Format

We present the ExoAtom database, www.exomol.com/exoatom, an extension of the ExoMol database to provide atomic line lists in the ExoMol format. ExoAtom is designed for detailed astrophysical, planetary, and laboratory applications. ExoAtom currently includes atomic data for 80 neutral atoms and 74 singly charged ions. These data are extracted from both the NIST and Kurucz databases, with 79/71 atoms/ions sourced from NIST and 38/37 atoms/ions sourced from Kurucz. ExoAtom uses the file types .all, .def, .states, .trans and .pf as fundamental components for structuring atomic data in a consistent hierarchy. The .states file contains quantum numbers, uncertainties, lifetimes, etc. The .trans file specifies Einstein A coefficients and their associated wavenumbers. The .pf file provides partition functions over a wide grid of temperatures. Post-processing of the ExoAtom data is provided by the program PyExoCross. Future development of ExoAtom will include additional ionization stages.

physics.atom-ph↗

arXiv2025

ExoPhoto: A Database of Temperature-Dependent Photodissociation Cross Sections

We present the ExoPhoto database (https://exomol.com/exophoto/), an extension of the ExoMol database, specifically developed to address the growing need for high-accuracy, temperature-dependent photodissociation cross section data towards short-UV wavelengths. ExoPhoto combines theoretical models from three major computational databases (ExoMol, UGAMOP and PhoMol) and experimental datasets from two experimental groups, providing extensive wavelength and temperature coverage. ExoPhoto currently includes photodissociation data for 20 molecules: AlH, HCl, HF, MgH, OH, NaO, MgO, O2, AlCl, AlF, CS, HeH+, CO, CO2, H2O, SO2, C2H2, C2H4, H2CO, and NH3, derived from theoretical models and supported by experimental data from 5 databases. ExoPhoto also includes detailed data on branching ratios and quantum yields for selected datasets. The data structure of ExoPhoto follows the ExoMol framework, with a consistent naming convention and hierarchical JSON-based organization. Photodissociation cross sections are stored in a set of .photo files which provide data as a function of wavelength with one file for each target molecule temperature. Future developments aim to include more photodissociation cross section data and to provide data for molecules in non-local thermodynamic equilibrium (non-LTE). These will expand the utility of ExoPhoto for advanced astrophysical, planetary modeling and industrial applications.

astro-ph.EP↗

arXiv2025

ExoMolHR: A Relational Database of Empirical High-Resolution Molecular Spectra

ExoMolHR is an empirical, high-resolution molecular spectrum calculator for the high-temperature molecular line lists available from the ExoMol molecular database. Uncertainties, where available, in recommended ExoMol datasets are used to select highly accurate spectral lines. These lines largely rely on empirical energy levels generated through the MARVEL (measured active rotation vibration energy levels) procedure, which is being systematically used to improve the energy and transition data provided by the ExoMol database. The freely accessible ExoMolHR database provides line positions with calculated intensities for a user-specified wavenumber/wavelength range and temperature. Spectra can be plotted on the ExoMolHR website (https://www.exomol.com/exomolhr/) or downloaded as a CSV file. Cross sections can be calculated using the Python program PyExoCross. The ExoMolHR database currently provides 24307135 spectral lines for 33 molecules and 58 isotopologues; these numbers will increase as the ExoMol database is updated.

astro-ph.EP↗

arXiv2024

The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres

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.

astro-ph.GA↗

arXiv2024

Data availability and requirements relevant for the Ariel space mission and other exoplanet atmosphere applications

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.

astro-ph.IM↗

arXiv2023

Optofluidic Force Induction as a Process Analytical Technology

Manufacturers of nanoparticle-based products rely on detailed information about critical process parameters, such as particle size and size distributions, concentration, and material composition, which directly reflect the quality of the final product. These process parameters are often obtained using offline characterization techniques that cannot provide the temporal resolution to detect dynamic changes in particle ensembles during a production process. To overcome this deficiency, we have recently introduced Optofluidic Force Induction (OF2i) for optical real-time counting with single particle sensitivity and high throughput. In this paper, we apply OF2i to highly polydisperse and multi modal particle systems, where we also monitor evolutionary processes over large time scales. For oil-in-water emulsions we detect in real time the transition between high-pressure homogenization states. For silicon carbide nanoparticles, we exploit the dynamic OF2i measurement capabilities to introduce a novel process feedback parameter based on the dissociation of particle agglomerates. Our results demonstrate that OF2i provides a versatile workbench for process feedback in a wide range of applications.

physics.app-ph↗

arXiv2023

Theoretical description of optofluidic force induction

Optofluidic force induction (OF2i) is an optical nanoparticle characterization scheme which achieves real-time optical counting with single-particle sensitivity and high throughput. In a recent paper [Šimić et al., Phys. Rev. Appl. 18, 024056 (2022)], we have demonstrated the working principle for standardized polystrene nanoparticles, and have developed a theoretical model to analyze the experimental data. In this paper we give a detailed account of the model ingredients including the full working equations, provide additional justification for the assumptions underlying OF2i, and discuss directions for further developments and future research.

physics.optics↗

arXiv2022

Real-time nanoparticle characterization through opto-fluidic force induction

We propose and demonstrate a novel scheme for optical nanoparticle characterization, optofluidic force induction (OF2i), which achieves real-time optical counting with single-particle sensitivity, high throughput, and for particle sizes ranging from tens of nanometers to several $μ$m. The particles to be analyzed flow through a microfluidic channel alongside a weakly focused laser vortex beam, which accomplishes 2D trapping of the particles in the transverse directions and size-dependent velocity changes due to the optical forces in the longitudinal direction. Upon monitoring the trajectories and velocity changes of each individually tracked particle, we obtain detailed information about the number based particle size distribution. A parameter-free model based on Maxwell's equations and Mie theory is shown to provide very good agreement with the experimental results for standardized particles of spherical shape. Our results prove that OF2i can provide a flexible work bench for numerous pharmaceutical and technological applications, as well as for medical diagnostics.

physics.optics↗

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↗

arXiv2020

The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres

The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. While the data is intended for studies of exoplanets and other astronomical bodies, the dataset is widely applicable. The basic form of the database is extensive line lists; these are supplemented with partition functions, state lifetimes, cooling functions, Landé g-factors, temperature-dependent cross sections, opacities, pressure broadening parameters, $k$-coefficients and dipoles. This paper presents the latest release of the database which has been expanded to consider 80 molecules and 190 isotopologues totaling over 700 billion transitions. While the spectroscopic data is concentrated at infrared and visible wavelengths, ultraviolet transitions are being increasingly considered in response to requests from observers. The core of the database comes from the ExoMol project which primarily uses theoretical methods, albeit usually fine-tuned to reproduce laboratory spectra, to generate very extensive line lists for studies of hot bodies. The data has recently been supplemented by line lists deriving from direct laboratory observations, albeit usually with the use of ab initio transition intensities. A major push in the new release is towards accurate characterisation of transition frequencies for use in high resolution studies of exoplanets and other bodies.

astro-ph.SR↗

arXiv2020

Referencing Sources of Molecular Spectroscopic Data in the Era of Data Science: Application to the HITRAN and AMBDAS Databases

The application described has been designed to create bibliographic entries in large databases with diverse sources automatically, which reduces both the frequency of mistakes and the workload for the administrators. This new system uniquely identifies each reference from its digital object identifier (DOI) and retrieves the corresponding bibliographic information from any of several online services, including the SAO/NASA Astrophysics Data Systems (ADS) and CrossRef APIs. Once parsed into a relational database, the software is able to produce bibliographies in any of several formats, including HTML and BibTeX, for use on websites or printed articles. The application is provided free-of-charge for general use by any scientific database. The power of this application is demonstrated when used to populate reference data for the HITRAN and AMBDAS databases as test cases. HITRAN contains data that is provided by researchers and collaborators throughout the spectroscopic community. These contributors are accredited for their contributions through the bibliography produced alongside the data returned by an online search in HITRAN. Prior to the work presented here, HITRAN and AMBDAS created these bibliographies manually, which is a tedious, time-consuming and error-prone process. The complete code for the new referencing system can be found at \url{https://github.com/hitranonline/refs}.

cs.DL↗

arXiv2018

The ExoMol database: molecular line lists for exoplanet and other hot atmospheres

The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is specified. This structure augments the provision of energy levels (and hence transition frequencies) and Einstein $A$ coefficients with other key properties, including lifetimes of individual states, temperature-dependent cooling functions, Landé $g$-factors, partition functions, cross sections, $k$-coefficients and transition dipoles with phase relations. Particular attention is paid to the treatment of pressure broadening parameters. The new data structure includes a definition file which provides the necessary information for utilities accessing ExoMol through its application programming interface (API). Prospects for the inclusion of new species into the database are discussed.

astro-ph.GA↗

arXiv2017

ExoMol line lists XXIV: A new hot line list for silicon monohydride, SiH

SiH has long been observed in the spectrum of our Sun and other cool stars. Computed line lists for the main isotopologues of silicon monohydride, $^{28}$SiH, $^{29}$SiH, $^{30}$SiH and $^{28}$SiD are presented. These line lists consider rotation-vibration transitions within the ground $X$ $^{2}Π$ electronic state as well as transitions to the low-lying $A$ $^{2}Δ$ and $a$ $^{4}Σ^-$ states. Ab initio potential energy (PECs) and dipole moment curves (DMCs) along with spin-orbit and electronic-angular-momentum couplings between them are calculated using the MRCI level of theory with the MOLPRO package. The PEC for the ground X $^2Π$ state is refined to available experimental data with a typical accuracy of around 0.01 cm$^{-1}$ or better. The $^{28}$SiH line list includes 11,785 rovibronic states and 1,724,841 transitions with associated Einstein-A coefficients for angular momentum $J$ up to $82.5$ and covering wavenumbers up to 31340 cm$^{-1}$ ($λ$ $<$ 0.319 $μ$m). Spectra are simulated using the new line list and comparisons made with various experimental spectra. These line lists are applicable up to temperatures of ~5000 K, making them relevant to astrophysical objects such as exoplanetary atmospheres and cool stars and opening up the possibility of detection in the interstellar medium. These line lists are available at the ExoMol www.exomol.com and CDS database websites.

astro-ph.SR↗

arXiv2017

QDB: a new database of plasma chemistries and reactions

One of the most challenging and recurring problems when modelling plasmas is the lack of data on key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of chemistries are rarely available. This hinders research on plasma processes and curbs development of industrial applications. The QDB project aims to address this problem by providing a platform for provision, exchange, and validation of chemistry datasets. A new data model developed for QDB is presented. QDB collates published data on both electron scattering and heavy-particle reactions. These data are formed into reaction sets, which are then validated against experimental data where possible. This process produces both complete chemistry sets and identifies key reactions that are currently unreported in the literature. Gaps in the datasets can be filled using established theoretical methods. Initial validated chemistry sets for SF$_6$/CF$_4$/O$_2$ and SF$_6$/CF$_4$/N$_2$/H$_2$ are presented as examples.

physics.plasm-ph↗

arXiv2015

ExoMol molecular line lists - XIII: The spectrum of CaO

An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states \X, \Ap, \A, \astate, and \bstate. The ro-vibronic energies and corresponding wavefunctionts were obtained by solving the fully coupled Schrödinger equation. \textit{Ab initio} potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (i) reassign the vibronic states for a large portion of the experimentally derived energies [van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255], (ii) extended this list of energies to $J=79-118$ and (iii) suggest a new description of the resonances from the \A--\X\ system. We used high level \textit{ab initio} electric dipole moments reported previously [Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50] to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for $^{40}$Ca$^{16}$O and is applicable for temperatures up to at least 5000~K. CaO has yet to be observed astronomically but its transitions are characterised by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at \url{www.exomol.com}.

astro-ph.GA↗

arXiv2012

Temperature-dependent molecular absorption cross sections for exoplanets and other atmospheres

Exoplanets, and in particular hot ones such as hot Jupiters, require a very significant quantities of molecular spectroscopic data to model radiative transport in their atmospheres or to interpret their spectra. This data is commonly provided in the form of very extensive transition line lists. The size of these line lists is such that constructing a single model may require the consideration of several billion lines. We present a procedure to simplify this process based on the use of cross sections. Line lists for water, H$_3^+$, HCN /HNC and ammonia have been turned into cross sections on a fine enough grid to preserve their spectroscopic features. Cross sections are provided at a fixed range of temperatures and an interpolation procedure which can be used to generate cross sections at arbitrary temperatures is described. A web-based interface (www.exomol.com/xsec) has been developed to allow astronomers to download cross sections at specified temperatures and spectral resolution. Specific examples are presented for the key water molecule.

astro-ph.EP↗

arXiv2012

The rovibrational spectrum of BeH, MgH and CaH at high temperatures in the $X\,{}^2Σ^+$ state: a theoretical study

Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of empirical and \textit{ab initio} methods is used. The rovibrational energy levels of BeH, MgH and CaH are computed using the programs Level and DPotFit in conjunction with `spectroscopic' potential energy curves (PECs). The PEC of BeH is taken from the literature, while the PECs of CaH and MgH are generated by fitting to the experimental transition energy levels. Both spin-rotation interactions (except for BeH, for which it is negligible) and non-adiabatic corrections are explicitly taken into account. Accurate line intensities are generated using newly computed \textit{ab initio} dipole moment curves for each molecule using high levels of theory. Full line lists of rotation-vibration transitions for $^9$BeH, $^{24}$MgH, $^{25}$MgH, $^{26}$MgH and $^{40}$CaH are made available in an electronic form as supplementary data to this article and at \url{www.exomol.com}.

astro-ph.SR↗