TheoReTS – An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

Rey, M.; Nikitin, A.V.; Babikov, Yurii L.; Tyuterev, Vladimir G.

doi:10.1016/j.jms.2016.04.006

Cited by 146 publications

(109 citation statements)

References 218 publications

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“…The super-lines are constructed as temperature-dependent intensity histograms as follows (see also detailed discussion by Rey et al (2016)). We divide the wavenumber range [ν A ,ν B ] into N frequency bins, each centred around a grid pointν k .…”

Section: Super-linesmentioning

confidence: 99%

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EXOCROSS: a general program for generating spectra from molecular line lists

Yurchenko

Al-Refaie

Tennyson

2018

A&A

175

166

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ExoCross is a Fortran code for generating spectra (emission, absorption) and thermodynamic properties (partition function, specific heat etc.) from molecular line lists. Input is taken in several formats, including ExoMol and HITRAN formats. ExoCross is efficiently parallelized showing also a high degree of vectorization. It can work with several line profiles such as Doppler, Lorentzian and Voigt and support several broadening schemes. Voigt profiles are handled by several methods allowing fast and accurate simulations. Two of these methods are new. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross can be used to convert between different formats, such as HITRAN, ExoMol and Phoenix. It is capable of simulating non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers.

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Section: Super-linesmentioning

confidence: 99%

“…The HI-TRAN molecular spectroscopic database (Gordon et al 2017) is a widely-used compilation aimed at radiative transport studies of the Earth's atmosphere. ExoCross is capable of working with HITRAN line lists (.par) as well as super-lines (Rey et al 2016;Yurchenko et al 2017a). It can be easily extended to accept other formats.…”

Section: Introductionmentioning

confidence: 99%

EXOCROSS: a general program for generating spectra from molecular line lists

Yurchenko

Al-Refaie

Tennyson

2018

A&A

175

166

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“…49 This has led to the computation of extensive line list of transitions for hot molecules by a number of groups. 19,[50][51][52][53][54][55] Recent work has particularly focussed on providing line lists for hot methane, 51,[56][57][58] the use of which has also been shown to have a dramatic effect on models of astronomical objects, 43 see Fig. 1.…”

Section: Uses Of Bound State Nuclear Motion Calculationsmentioning

confidence: 99%

“…Many of these species are closed shell polyatomic molecules composed of elements such H, C, O, N and S. My own ExoMol project 125 has already produced more than 20 such line lists, see the work of Tennyson et al 106 for a review of the current status. Other groups notably from Reims 55 and NASA Ames 126,127 are also computing line lists for hot species, with more experimentally driven line list being provided by Bernath and co-workers. 128,129 Amongst the theoreticians is a certain consensus on how best to perform such calculations.…”

Section: Line Lists For Hot Moleculesmentioning

confidence: 99%

Perspective: Accurate ro-vibrational calculations on small molecules

Tennyson

2016

The Journal of Chemical Physics

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In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed. Published by AIP Publishing. [http://dx

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“…Another useful resource is the Spherical Top Data System (STDS) (Wenger & Champion 1998), however, a significant portion of the measured transitions and intensities are from unpublished work which makes it difficult to assess the reliability of the data. Theoretical 28 SiH4 spectra are available from the TheoReTS database (Rey et al 2016) for a temperature range of 70-300 K but the calculations that they are based on are again from unpublished work. A room temperature line list has been produced for the 750-1150 cm −1 region from analysis of the ν2 and ν4 bands (Ulenikov et al 2017).…”

Section: Introductionmentioning

confidence: 99%

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

Owens

Yachmenev

Thiel

et al. 2017

Monthly Notices of the Royal Astronomical Society

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A variationally computed28 SiH 4 rotation-vibration line list applicable for temperatures up to T = 1200 K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J = 42 in the wavenumber range 0-5000 cm −1 (wavelengths λ > 2 µm). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new 'spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J = 6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol database and the CDS database.

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TheoReTS – An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

Cited by 146 publications

References 218 publications

EXOCROSS: a general program for generating spectra from molecular line lists

EXOCROSS: a general program for generating spectra from molecular line lists

Perspective: Accurate ro-vibrational calculations on small molecules

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

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