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Title:EXTRA HIGH ACCURACY FITTING OF THE PES FOR SUB-PERCENT CALCULATION OF INTENSITIES
Author(s):Polyansky, Oleg L.
Contributor(s):Zobov, Nikolay F.; Kyuberis, Aleksandra A.; Makhnev, Vladimir Yu.; Tennyson, Jonathan
Subject(s):Electronic structure, potential energy surfaces
Abstract:Calculation of rotation-vibration line intensities with sub-percent accuracy has recently become a standard requirement for the applications in retrieval and monitoring of gases in the Earth's atmosphere and potentially in the atmospheres of exoplanets. A major factor in the accurate calculation of intensities is the requirement for a high accuracy \textit{ab initio} Dipole moment surface (DMS) (e.g. references \footnote{L.Lodi, J. Tennyson and O.L. Polyansky, \textit{Journal of Chemical Physics}, \textbf{135}, 034113, (2011) } and \footnote{ O.L. Polyansky, K. Bielska, M. Ghysels, L. Lodi, N.F.Zobov, J.T.Hodges, J. Tennyson \textit{ Physical Review Letters}, \textbf{114}, 243001, (2015) }). We demonstrate here that the change from the ”good” potential energy surface (PES) to ”excellent” PES, used for the intensity calculations is also important. By ”good” we mean here, for example, the PES a standard deviation of 0.025 \wn and by ”excellent” - the PES with the standard deviation 0.011 \wn. Details of studies on \chem{H_2O}\footnote{I.I Mizus, A.A. Kyuberis, N.F. Zobov, V.Y. Makhnev, O.L. Polyansky and J. Tennyson \textit{Phil. Trans. R. Soc. A}, \textbf{376}, 20170149, (2018)}, \chem{O_3} \footnote{O.L.Polyansky, N.F. Zobov, I.I Mizus, A.A. Kyuberis. L. Lodi and J. Tennyson \textit{JQSRT},\textbf{ 210}, 127-135 (2018)}, \chem{HCN} and \chem{CO_2} molecules will be presented in the talk.
Issue Date:06/21/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100584
DOI:10.15278/isms.2018.RJ07
Other Identifier(s):RJ07
Date Available in IDEALS:2018-08-17
2018-12-12


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