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Issue 25, 2013
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An ab initio variationally computed room-temperature line list for 32S16O3

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Abstract

Ab initio potential energy and dipole moment surfaces are computed for sulfur trioxide (SO3) at the CCSD(T)-F12b level of theory with appropriate triple-zeta basis sets. The analytical representations of these surfaces are used, with a slight correction, to compute pure rotational and rotation–vibration spectra of 32S16O3 using the variational nuclear motion program TROVE. The calculations considered transitions in the region 0–4000 cm−1 with rotational states up to J = 85. The resulting line list of 174 674 257 transitions is appropriate for modelling room temperature 32S16O3 spectra. Good agreement is found with the observed infrared absorption spectra and the calculations are used to place the measured relative intensities on an absolute scale. A list of 10 878 experimental transitions is provided in a form suitable for inclusion in standard atmospheric and planetary spectroscopic databases.

Graphical abstract: An ab initio variationally computed room-temperature line list for 32S16O3

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Publication details

The article was received on 22 Jan 2013, accepted on 19 Mar 2013 and first published on 20 Mar 2013


Article type: Paper
DOI: 10.1039/C3CP50303H
Citation: Phys. Chem. Chem. Phys., 2013,15, 10118-10125
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    An ab initio variationally computed room-temperature line list for 32S16O3

    D. S. Underwood, J. Tennyson and S. N. Yurchenko, Phys. Chem. Chem. Phys., 2013, 15, 10118
    DOI: 10.1039/C3CP50303H

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