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A variationally calculated room temperature line-list for H2O2

Al-Refaie, AF; Ovsyannikov, RI; Polyansky, OL; Yurchenko, SN; Tennyson, J; (2015) A variationally calculated room temperature line-list for H2O2. Journal of Molecular Spectroscopy , 318 pp. 84-90. 10.1016/j.jms.2015.10.004. Green open access

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Abstract

A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Małyszek and Koput (2013) with a small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab initio dipole moment surface (CCSD(T)-f12b/aug-cc-pv(T+d)Z). In order to improve further the ab initio accuracy, the vibrational band centers were shifted to match experimental values when available. The line list covers the wavenumber region up to 8000 cm−1 with the rotational excitations J⩽40. Room temperatures synthetic spectra of H2O2 are generated and compared to the spectra from the HITRAN and PNNL-IR databases showing good agrement.

Type: Article
Title: A variationally calculated room temperature line-list for H2O2
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.jms.2015.10.004
Publisher version: http://dx.doi.org/10.1016/j.jms.2015.10.004
Language: English
Additional information: © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Keywords: Hydrogen peroxide, Dipole moment, Infrared, Transition dipole, Vibration, HOOH, Intensity, Variational calculations
UCL classification: UCL
UCL > Provost and Vice Provost Offices
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.ucl.ac.uk/id/eprint/1474689
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