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Title:MCTDH ROVIBRATIONAL STATES AND STATE-TO-STATE INELASTIC SCATTERING CALCULATIONS ON THE H2O-H2 SYSTEM
Author(s):Ndengue, Steve Alexandre
Contributor(s):Gatti, Fabien; Scribano, Yohann ; Dawes, Richard
Subject(s):Dynamics and kinetics
Abstract:Water, an essential ingredient of life, is prevalent in space and various media. H$_2$O in the gas phase is the major polyatomic species in the interstellar medium (ISM) and a primary target of current studies of collisional dynamics. In recent years a number of theoretical and experimental studies have been devoted to H$_2$O-X (with X=He, H$_2$, D$_2$, Ar, …) elastic and inelastic collisions in an effort to understand rotational distributions of H$_2$O in molecular clouds. In this work we are following those studies and will present benchmark calculations of rovibrational states and resonances of the H$_2$O-H$_2$ cluster in the rigid rotor approximation using the MultiConfiguration Time Dependent Hartree (MCTDH) approach. We will also present the first state-to-state inelastic scattering results of the H$_2$O+H$_2$ process in the rigid rotor approximation using the MCTDH approach. These calculations will serve as a foundation for similar triatomic – linear molecule interactions which are usually computationally expensive using standard calculations methods.
Issue Date:06/19/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100579
DOI:10.15278/isms.2018.TD07
Other Identifier(s):TD07
Date Available in IDEALS:2018-08-17
2018-12-12


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