Al-Refaie, AF;
Polyansky, OL;
Ovsyannikov, RI;
Tennyson, J;
Yurchenko, SN;
(2016)
ExoMol line lists - XV. A new hot line list for hydrogen peroxide.
Monthly Notices of the Royal Astronomical Society
, 461
(1)
pp. 1012-1022.
10.1093/mnras/stw1295.
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Abstract
A computed line list for hydrogen peroxide, H216O2, 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 6000 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 data base and literature. Our rms with line positions from the literature is 0.152 cm−1 and our absolute intensities agree better than 10 per cent. The full line list is available from the CDS data base as well as at www.exomol.com.
| Type: | Article |
|---|---|
| Title: | ExoMol line lists - XV. A new hot line list for hydrogen peroxide |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1093/mnras/stw1295 |
| Publisher version: | http://doi.org/10.1093/mnras/stw1295 |
| Language: | English |
| Additional information: | This article has been accepted for publication in Monthly Notices of the Royal Astronomical Society ©: 2016 The Authors. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved. |
| Keywords: | Science & Technology, Physical Sciences, Astronomy & Astrophysics, molecular data, opacity, astronomical data bases: miscellaneous, planets and satellites: atmospheres, ROVIBRATIONAL ENERGY-LEVELS, ROTATION-VIBRATION MOTION, FAR-INFRARED-SPECTRUM, AB-INITIO, TETRAATOMIC MOLECULES, POLYATOMIC-MOLECULES, THERMODYNAMIC DATA, AMPLITUDE MOTION, GROUND-STATE, ECKART FRAME |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1503472 |
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