University of Illinois Urbana-Champaign

Predicting rotation-vibration levels of isotopically substituted molecules: water as an example

Polyansky, Oleg

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MK05_Abstract.pdf
MK05_Abstract.txt
MK05_Presentation.pptx

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https://hdl.handle.net/2142/51059

Description

Title
Predicting rotation-vibration levels of isotopically substituted molecules: water as an example
Author(s)
Polyansky, Oleg
Contributor(s)
  • Zobov, Nikolay Fedorovich
  • Tennyson, Jonathan
  • Lodi, Lorenzo
  • Kyuberis, Aleksandra
Issue Date
2014-06-16
Keyword(s)
Linelists, Lineshapes, Collisions
Date of Ingest
  • 2014-09-17T16:55:58Z
  • 2015-04-14T18:41:08Z
Abstract
We present the results of prediction of energy levels of various water isotopologues using the fit of mass independent part of potential energy surface (PES) of H$_2$$^{16}$O only. Fit was done in such a way that mass dependent part of PES - adiabatic correction of H$_2$$^{16}$O was used during the fit and also non-adiabatic mass-dependent correction to kinetic energy. When the predicted levels of other isotopologues have been calculated, the same mass independent surface as for H$_2$$^{16}$O was used and both adiabatic and non-adiabatic corrections of the corresponding isotopologues have been employed. As a result the discrepancy between predicted and observed energy levels of H$_2$$^{17}$O and H$_2$$^{18}$O were almost of the same value as for H$_2$$^{16}$O for the levels of H$_2$$^{17}$O and H$_2$$^{18}$O known experimentally. It is natural to suppose, that at least for the levels of H$_2$$^{16}$O included in the fit, the same accuracy of prediction of H$_2$$^{17}$O and H$_2$$^{18}$O levels should be expected. Thus, the procedure transferring experimental knowledge of the major isotopologues to the minor isotopologues without the fitting of the levels of these minor isotopologues , has been developed. For other isotopologues such as D$_2$$^{16}$O and HDO the discrepancy are less perfect, but still within about 0.1 cm$^{-1}$. These results provide us with a very accurate tool for the prediction of energy levels of minor isotopologues.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/51059
DOI
https://doi.org/10.15278/isms.2014.MK05
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY