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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
Subject(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.
Issue Date:2014-06-16
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Polyansky, O.; Zobov, N.F.; Tennyson, J.; Lodi, L.; Kyuberis, A. PREDICTING ROTATION-VIBRATION LEVELS OF ISOTOPICALLY SUBSTITUTED MOLECULES: WATER AS AN EXAMPLE. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.MK05
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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