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A highly accurate ab initio dipole moment surface for the ground electronic state of water vapour for spectra extending into the ultraviolet

Conway, EK; Kyuberis, AA; Polyansky, OL; Tennyson, J; Zobov, NF; (2018) A highly accurate ab initio dipole moment surface for the ground electronic state of water vapour for spectra extending into the ultraviolet. The Journal of Chemical Physics , 149 (8) , Article 084307. 10.1063/1.5043545. Green open access

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Abstract

A new global and highly accurate ab initio dipole moment surface (DMS) for water vapour is presented. This DMS is based on a set of 17 628 multi-reference configuration interaction data points that were calculated with the aug-cc-pCV6Z basis set with the Douglas-Kroll-Hess Hamiltonian; tests are performed at several other levels of ab initio theory. This new "CKAPTEN" DMS improves agreement with recent experimental measurements compared with previous models that poorly predicted some bands in the infrared while also maintaining or improving on the agreement for all remaining strong lines. For high overtones located in both the visible and the near ultraviolet regions, our predicted intensities all lie within 10% of recent atmospheric observations. A crossing of energy levels in the ν1 fundamental and 2ν2 states is seen to offset transition intensities in the ν1 fundamental band; residual inaccuracies within the potential energy surface used is the cause of this problem.

Type: Article
Title: A highly accurate ab initio dipole moment surface for the ground electronic state of water vapour for spectra extending into the ultraviolet
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.5043545
Publisher version: http://doi.org/10.1063/1.5043545
Language: English
Additional information: Copyright © 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
UCL classification: 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: http://discovery.ucl.ac.uk/id/eprint/10056111
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