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

Polyansky, Oleg

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

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

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

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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