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Roman V. Kochanov

Bio: Roman V. Kochanov is an academic researcher from Tomsk State University. The author has contributed to research in topics: HITRAN & Potential energy surface. The author has an hindex of 17, co-authored 35 publications receiving 1123 citations. Previous affiliations of Roman V. Kochanov include Harvard University & Russian Academy of Sciences.

Papers
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Journal ArticleDOI
TL;DR: HAPI is a free Python library, which extends the capabilities of the HITRANonline interface and can be used to filter and process the structured spectroscopic data and incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties.
Abstract: The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface ( www.hitran.org ) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4–50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi .

262 citations

Journal ArticleDOI
TL;DR: In this paper, total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres, including C3H4, CH3, and CS2.
Abstract: Total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres. Molecules 1 to 50 are taken from the HITRAN2016 list, and, in some cases, additional isotopologues are considered for some of the molecules. Molecules 51–53 are C3H4, CH3, and CS2, respectively. TIPS are not reported for the O atom and CF4; thus, while there are 53 species in the list, data are reported for 51 molecules. The TIPS are determined by various methods from 1 K to a Tmax that ensures the TIPS reported have converged. These data are provided with HITRAN2016 and a new version of the TIPS code is available in both FORTRAN and python languages.

125 citations

Journal ArticleDOI
TL;DR: A new spectroscopic model is developed for theoretical predictions of vibration-rotation line positions and line intensities of the methane molecule and allows generating a spectral line list for the Dyad and Pentad bands with the accuracy ~10(-3) cm(-1) for line positions combined with ab initio predictions for line intensity.
Abstract: A new spectroscopic model is developed for theoretical predictions of vibration-rotation line positions and line intensities of the methane molecule. Resonance coupling parameters of the effective polyad Hamiltionians were obtained via high-order contact transformations (CT) from ab initio potential energy surface. This allows converging vibrational and rotational levels to the accuracy of best variational calculations. Average discrepancy with centers of 100 reliably assigned experimental bands up to the triacontad range was 0.74 cm(-1) and 0.001 cm(-1) for GS rotational levels up to J = 17 in direct CT calculations without adjustable parameters. A subsequent "fine tuning" of the diagonal parameters allows achieving experimental accuracy for about 5600 Dyad and Pentad line positions, whereas all resonance coupling parameters were held fixed to ab initio values. Dipole transition moment parameters were determined from selected ab initio line strengths previously computed from a dipole moment surface by variational method. New polyad model allows generating a spectral line list for the Dyad and Pentad bands with the accuracy ~10(-3) cm(-1) for line positions combined with ab initio predictions for line intensities. The overall integrated intensity agreement with Hitran-2008 empirical database is of 4.4% for the Dyad and of 1.8% for the Pentad range.

112 citations

Journal ArticleDOI
TL;DR: The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress.
Abstract: An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the “reef structure”) on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm−1 for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

99 citations

Journal ArticleDOI
TL;DR: A new, online interface to the HITRAN database that overcomes the many limitations of the existing, 160-character fixed-width, text based format (the “.par” files mostly distributed through an FTP site until now).
Abstract: We describe a new, online interface to the HITRAN database that overcomes the many limitations of the existing, 160-character fixed-width, text based format (the “.par” files mostly distributed through an FTP site until now). The interface, called HITRANonline, accesses a relational database [JQSRT 2013:130, 57-61] in which the spectroscopic data are stored in a flexible, extensible and structured format. This allows an arbitrary number of different parameters for each transition to be stored so that HITRAN can represent, for example, non-Voigt line shape profiles as well as parameters representing broadening by species other than “air” and “self”. The online interface provides many ways of visualizing data as part of querying the database and allows users to create and save their own output formats to suit their own needs. A bibliography file produced with each data file provides citations and notes to the original data sources to make it easier for users to credit data providers. Once registered with the HITRANonline service, users also have (private) access to thier own search history which summarizes and can repeat queries.

96 citations


Cited by
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Journal ArticleDOI
TL;DR: The AERONET Version 3.3.V3 (V3) algorithm as mentioned in this paper provides fully automatic cloud screening and instrument anomaly quality control for near real-time AOD data.
Abstract: The Aerosol Robotic Network (AERONET) has provided highly accurate, ground-truth measurements of the aerosol optical depth (AOD) using Cimel Electronique Sun–sky radiometers for more than 25 years In Version 2 (V2) of the AERONET database, the near-real-time AOD was semiautomatically quality controlled utilizing mainly cloud-screening methodology, while additional AOD data contaminated by clouds or affected by instrument anomalies were removed manually before attaining quality-assured status (Level 20) The large growth in the number of AERONET sites over the past 25 years resulted in significant burden to the manual quality control of millions of measurements in a consistent manner The AERONET Version 3 (V3) algorithm provides fully automatic cloud screening and instrument anomaly quality controls All of these new algorithm updates apply to near-real-time data as well as post-field-deployment processed data, and AERONET reprocessed the database in 2018 A full algorithm redevelopment provided the opportunity to improve data inputs and corrections such as unique filter-specific temperature characterizations for all visible and near-infrared wavelengths, updated gaseous and water vapor absorption coefficients, and ancillary data sets The Level 20 AOD quality-assured data set is now available within a month after post-field calibration, reducing the lag time from up to several months Near-real-time estimated uncertainty is determined using data qualified as V3 Level 20 AOD and considering the difference between the AOD computed with the pre-field calibration and AOD computed with pre-field and post-field calibration This assessment provides a near-real-time uncertainty estimate for which average differences of AOD suggest a +002 bias and one sigma uncertainty of 002, spectrally, but the bias and uncertainty can be significantly larger for specific instrument deployments Long-term monthly averages analyzed for the entire V3 and V2 databases produced average differences (V3–V2) of + 0002 with a ± 002 SD (standard deviation), yet monthly averages calculated using time-matched observations in both databases were analyzed to compute an average difference of −0002 with a ±0004 SD The high statistical agreement in multiyear monthly averaged AOD validates the advanced automatic data quality control algorithms and suggests that migrating research to the V3 database will corroborate most V2 research conclusions and likely lead to more accurate results in some cases

629 citations

Journal ArticleDOI
TL;DR: The UMIST Database for Astrochemistry (UDfaa) as discussed by the authors contains 6173 gas-phase reactions involving 467 species, 47 of which are new to this release.
Abstract: We present the fifth release of the UMIST Database for Astrochemistry (UDfA). The new reaction network contains 6173 gas-phase reactions, involving 467 species, 47 of which are new to this release. We have updated rate coefficients across all reaction types. We have included 1171 new anion reactions and updated and reviewed all photorates. In addition to the usual reaction network, we also now include, for download, state-specific deuterated rate coefficients, deuterium exchange reactions and a list of surface binding energies for many neutral species. Where possible, we have referenced the original source of all new and existing data. We have tested the main reaction network using a dark cloud model and a carbon-rich circumstellar envelope model. We present and briefly discuss the results of these models.

608 citations

Journal ArticleDOI
TL;DR: The ExoMol database as mentioned in this paper provides extensive line lists of molecular transitions which are valid over extended temperature ranges, including lifetimes of individual states, temperature-dependent cooling functions, Lande g-factors, partition functions, cross sections, k-coefficients and transition dipoles with phase relations.

421 citations

Journal ArticleDOI
TL;DR: The HITRAN database is a compilation of molecular spectroscopic parameters as discussed by the authors , which is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres).
Abstract: The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years). All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral coverage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening parameters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules. The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition.

393 citations

Journal ArticleDOI
TL;DR: Astroquery as discussed by the authors is a collection of tools for requesting data from databases hosted on remote servers with interfaces exposed on the Internet, including those with web pages but without formal application program interfaces.
Abstract: Astroquery is a collection of tools for requesting data from databases hosted on remote servers with interfaces exposed on the Internet, including those with web pages but without formal application program interfaces. These tools are built on the Python requests package, which is used to make HTTP requests, and astropy, which provides most of the data parsing functionality. astroquery modules generally attempt to replicate the web page interface provided by a given service as closely as possible, making the transition from browser-based to command-line interaction easy. astroquery has received significant contributions from throughout the astronomical community, including several from telescope archives. astroquery enables the creation of fully reproducible workflows from data acquisition through publication. This paper describes the philosophy, basic structure, and development model of the astroquery package. The complete documentation for astroquery can be found at http://astroquery.readthedocs.io/.

357 citations