Predicted Landé g-factors for open shell diatomic molecules

Semenov, Mikhail; Yurchenko, Sergei N.; Tennyson, Jonathan

doi:10.1016/j.jms.2016.11.004

Cited by 23 publications

(21 citation statements)

References 47 publications

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“…Tables 10 and 11 give extracts of the states and transitions files. Note that the states file also contains Landé g factors computed using our Duo wavefunctions (Semenov et al 2017); these can be used to model the spectrum of TiO in a magnetic field. Figure 7 identifies the main bands in the absorption spectrum of TiO at 2000 K. The strongest visible bands have cross-sections up to 10 −16 cm 2 /molecule, while the infrared and microwave bands are much weaker, peaking at just above 10 −20 cm 2 /molecule.…”

Section: States and Trans Filesmentioning

confidence: 99%

ExoMol molecular line lists – XXXIII. The spectrum of Titanium Oxide

McKemmish

Masseron

Hoeijmakers

et al. 2019

Monthly Notices of the Royal Astronomical Society

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191

110

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Accurate line lists are crucial for correctly modelling a variety of astrophysical phenomena, including stellar photospheres and the atmospheres of extra-solar planets. This paper presents a new line database Toto for the main isotopologues of titanium oxide (TiO): 46 Ti 16 O, 47 Ti 16 O, 48 Ti 16 O, 49 Ti 16 O and 50 Ti 16 O. The 48 Ti 16 O line list contains transitions with wave-numbers up to 30,000 cm −1 ie long-wards of 0.33 µm.The Toto line list includes all dipole-allowed transitions between 13 low-lying electronic states (X Σ + ). Ab initio potential energy curves (PECs) are computed at the icMRCI level and combined with spin-orbit and other coupling curves. These PECs and couplings are iteratively refined to match known empirical energy levels. Accurate line intensities are generated using ab initio dipole moment curves. The Toto line lists are appropriate for temperatures below 5000 K and contain 30 million transitions for 48 Ti 16 O; it is made available in electronic form via the CDS data centre and via www.exomol.com. Tests of the line lists show greatly improved agreement with observed spectra for objects such as M-dwarfs GJ876 and GL581.

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Section: States and Trans Filesmentioning

confidence: 99%

ExoMol molecular line lists – XXXIII. The spectrum of Titanium Oxide

McKemmish

Masseron

Hoeijmakers

et al. 2019

Monthly Notices of the Royal Astronomical Society

Self Cite

191

110

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“…The methodology [65,[86][87][88][89][90][91] and software [92,93] developed and used by the ExoMol project has been extensively documented elsewhere. Here we will only consider those aspects which impinge on the new ExoMol2020 release.…”

Section: Introductionmentioning

confidence: 99%

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

Tennyson

Yurchenko

Al-Refaie

et al. 2020

Journal of Quantitative Spectroscopy and Radiative Transfer

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192

161

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The ExoMol database ( www.exomol.com ) provides molecular data for spectroscopic studies of hot atmospheres. While the data are 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 are 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 have recently been supplemented by line lists derived 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.

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“…Berdyugina and Solanki give a more complete expression for g J which allows it to be evaluated correctly using D uo wavefunctions even when the molecule is not well‐represented by Hund's case (a). An extension to D uo to evaluate this general expression has recently been written and tested for a few diatomic systems, notably CrH, C 2 , and AlO …”

Section: Diatomics Systemsmentioning

confidence: 99%

The ExoMol project: Software for computing large molecular line lists

Tennyson

Yurchenko

2016

Int J of Quantum Chemistry

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The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: Duo which computed vibronic spectra for diatomics, DVR3D which computes rotation-vibration spectra for triatomics, and TROVE which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé g-factors by Duo and the calculation of resonance states by DVR3D. Significant algorithmic improvements are reported for both DVR3D and TROVE. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.

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Predicted Landé g-factors for open shell diatomic molecules

Cited by 23 publications

References 47 publications

ExoMol molecular line lists – XXXIII. The spectrum of Titanium Oxide

ExoMol molecular line lists – XXXIII. The spectrum of Titanium Oxide

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

The ExoMol project: Software for computing large molecular line lists

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