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Title:Incorporation of a rovibrational analysis of oc-h2o into 6-d morphed potentials of the complex
Author(s):Rivera-Rivera, Luis A.
Contributor(s):Coudert, L. H.; Bevan, John W.; Lucchese, Robert R.; Leonov, Igor I.; McElmurry, Blake A.; Springer, Sean D.
Subject(s):Theory and Computation
Abstract:Rovibrational transitions associated with tunneling states in the water bending vibration in OC-H$_2$O and other available spectroscopic data are included in generation of 6-D morphed potentials of the complex. Six-dimension \textit{ab initio} interaction potentials are initially calculated for the complex to provided the initial functions for the potential morphing. The available spectroscopic data is then used to fit and generate 6-D morphed potentials. Previous prediction of the \textit{D}$_0$ of the complex will be incorporated in the analysis. Finally, intermolecular frequencies of the complex will be predicted using the 6-D morphed potentials involving the CO stretching and the H$_2$O bending vibrations.
Issue Date:2016-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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