A computed line list for the H2D+ molecular ion

Sochi, Taha; Tennyson, Jonathan

doi:10.1111/j.1365-2966.2010.16665.x

Cited by 21 publications

(29 citation statements)

References 45 publications

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“…Thus, for example, both the TheoReTS and ExoMol groups pointed out that the 2012 edition of the HITRAN database [104] contained a spurious feature due to methane near 11 µm [105,106], which led to its removal in the 2016 release of HITRAN [107]. procedure is well established [10] in that for all but a small number of systems with very few electrons [109,110,111], the PES used is spectroscopically determined. That is, an initial high-accuracy ab initio PES is systematically adjusted until it reproduces observed spectra as accurately as possible.…”

Section: Dipole Momentsmentioning

confidence: 99%

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

Tennyson

Yurchenko

2017

Molecular Astrophysics

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The majority of stars are now thought to support exoplanets. Many of those exoplanets discovered thus far are categorized as rocky objects with an atmosphere. Most of these objects are however hot due to their short orbital period. Models suggest that water is the dominant species in their atmospheres. The hot temperatures are expected to turn these atmospheres into a (high pressure) steam bath containing remains of melted rock. The spectroscopy of these hot rocky objects will be very different from that of cooler objects or hot gas giants. Molecules suggested to be important for the spectroscopy of these objects are reviewed together with the current status of the corresponding spectroscopic data. Perspectives of building a comprehensive database of linelist/cross sections applicable for atmospheric models of rocky super-Earths as part of the ExoMol project are discussed.The quantum-mechanical approaches used in linelist productions and their challenges are summarized. ), key hot exoplanets with masses and radii in the rocky-planet range includeCoRoT-7b, Kepler-10b, Kepler-78b, Kepler-97b, Kepler-99b, Kepler-102b, Kepler-93b being slightly cooler than 1673 K [21,22,30,31,32,33,34,35,36] Most of the rocky exoplanets that have so far been studied are characterized by the high temperature of their atmospheres, e.g., about 1500 K in Kepler-36b and Kepler-93b, 2474 ± 71 K in CoRoT-7b [37], 2360 ± 300 K in 55 Cnc

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Section: Dipole Momentsmentioning

confidence: 99%

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

Tennyson

Yurchenko

2017

Molecular Astrophysics

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“…In the deuterium chemistry of primordial Universe, H 2 D + represents the most complex triatomic molecule usually introduced (Stancil, Lepp & Dalgarno 1998; Vonlanthen et al 2009). Recently, Sochi & Tennyson (2010) have calculated a comprehensive line list of H 2 D + frequencies and transition probabilities. Table 1 provides an improved fit for the radiative cooling function at low temperatures, shown in Fig.…”

Section: Radiative Cooling Function: Definition and Calculationsmentioning

confidence: 99%

“… H 2 D + radiative cooling function. Circles: calculation by Sochi & Tennyson (2010); green solid line: fit given in Table 1. …”

Section: Radiative Cooling Function: Definition and Calculationsmentioning

confidence: 99%

Radiative cooling functions for primordial molecules

Coppola

Lodi

Tennyson

2011

Monthly Notices of the Royal Astronomical Society

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Cooling of primordial gas plays a crucial role in the birth of the first structures in our Universe. Due to the low fractional abundance of molecular species at high redshifts, spontaneous emission rather than collisions represents the most efficient way to cool the pristine plasma. In the present work, radiative cooling functions are evaluated for the diatomic species HD, HD$^+$, HeH$^+$, LiH and LiH$^+$. Cooling functions for the triatomic ions H$_3^+$ and H$_2$D$^+$ are also considered. Analytic fits as functions of temperature are provided.Comment: 8 pages, 9 figures, 1 tabl

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“…11,24 H + 3 is a key astronomical species in the interstellar medium 25 and the atmospheres of gas giants 26,27 and has even been detected in supernova remnants. 28 Its spectroscopic detection in space relied on ab initio calculations 29 which have since helped to provide tabulations of key transitions, 30 extensive line lists, 31,32 partition functions, 33 and cooling functions. 34 There are aspects of these data which need improving: for example, the available cooling functions are not reliable at low temperatures which may be important for studies of primordial chemistry.…”

Section: Introductionmentioning

confidence: 99%

Calibration-quality adiabatic potential energy surfaces for ${\rm H}_3^+$H3+ and its isotopologues

Pavanello

Adamowicz

Alijah

et al. 2012

The Journal of Chemical Physics

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112

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Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H(3)(+). The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41,655 ab initio points is presented which gives a standard deviation better than 0.1 cm(-1) when restricted to the points up to 6000 cm(-1) above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H(3)(+), H(2)D(+), and HD(2)(+) are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H(3)(+) isotopologues considered to better than 0.2 cm(-1). This represents a significant (order-of-magnitude) improvement compared to previous studies of transitions in the visible. Careful treatment of linear geometries is important for high frequency transitions and leads to new assignments for some of the previously observed lines. Prospects for further investigations of non-adiabatic effects in the H(3)(+) isotopologues are discussed. In short, the paper presents (a) an extremely accurate global potential energy surface of H(3)(+) resulting from high accuracy ab initio computations and global fit, (b) very accurate nuclear motion calculations of all available experimental line data up to 16,000 cm(-1), and (c) results suggest that we can predict accurately the lines of H(3)(+) towards dissociation and thus facilitate their experimental observation.

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A computed line list for the H2D+ molecular ion

Cited by 21 publications

References 45 publications

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

Radiative cooling functions for primordial molecules

Calibration-quality adiabatic potential energy surfaces for ${\rm H}_3^+$H3+ and its isotopologues

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