A variationally calculated room temperature line-list for H 2 O 2

Al-Refaie, Ahmed; Ovsyannikov, Roman I.; Polyansky, Oleg L.; Yurchenko, Sergei N.; Tennyson, Jonathan

doi:10.1016/j.jms.2015.10.004

Cited by 31 publications

(32 citation statements)

References 44 publications

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“…Our previous room-temperature H2O2 line list (Al-Refaie et al 2015a) was computed using the ab initio PES of Ma lyszek & Koput (2013) with the small adjustment of the ab initio equilibrium geometry and height of the torsional barrier proposed by Polyansky et al (2013). This PES reproduces the known empirical energy levels with a root mean square (rms) of about 1-2 cm -1 .…”

Section: Potential Energy Surface Refinementmentioning

confidence: 99%

“…The ExoMol project (Tennyson & Yurchenko 2012) aims to produce comprehensive theoretical molecular line lists to aid in studies of the atmospheres of exoplanets, cool stars and other (hot) bodies. A room temperature line list for H2O2 was previously computed by us (Al-Refaie et al 2015a) using the PES of Polyansky et al (2013) and a new ab initio dipole moment surface (DMS). It provides about 1 billion transitions at up to 8,000 cm -1 .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

Al-Refaie

Polyansky

Ovsyannikov

et al. 2016

Mon. Not. R. Astron. Soc.

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A computed line list for hydrogen peroxide, H 2 16 O 2 , applicable to temperatures up to T = 1250 K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J = 85. The resulting APTY line list is complete for wavenumbers below 6 000 cm −1 (λ < 1.67 µm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database and literature. Our rms with line positions from the literature is 0.152 cm −1 and our absolute intensities agree better than 10%. The full line list is available from the CDS database as well as at www.exomol.com.

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Section: Potential Energy Surface Refinementmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

Al-Refaie

Polyansky

Ovsyannikov

et al. 2016

Mon. Not. R. Astron. Soc.

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“…In the course of the ExoMol project, the following new molecular types and corresponding symmetries were implemented: XY 4 (

T_{d}, C_{3 normalv}

), nonlinear and nonrigid X 2 Y 2 (

C_{s}

(M),

D_{2 normalh}

(M),

C_{2 normalh}^{+}

(M),

C_{2 normalh}

(M),

C_{2 normalv}

(M)), linear X 2 Y 2 (

D_{n normalh}

(M),

C_{2 normalv}

(M),

C_{s}

), rigid X 2 Y 4 (

D_{2 normalh}

(M)).…”

Section: Polyatomic 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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“…The APTY H 2 O 2 variational line list 133 is based an empirically adjusted version of a high quality ab initio PES 134,135 and a completely ab initio DMS. 136 It contains around 20 × 10 9 transitions and is designed to be complete for wavenumbers up to 6000 cm −1 and temperatures up to 1250 K.…”

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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A variationally calculated room temperature line-list for H 2 O 2

Cited by 31 publications

References 44 publications

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

The ExoMol project: Software for computing large molecular line lists

Perspective: Accurate ro-vibrational calculations on small molecules

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