MCTDH rovibrational states and state-to-state inelastic scattering calculations on the H2O-H2 system
Ndengue, Steve Alexandre
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https://hdl.handle.net/2142/100579
Description
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
Issue Date
2018-06-19
Keyword(s)
Dynamics and kinetics
Abstract
Water, an essential ingredient of life, is prevalent in space and various media. H2O 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 H2O-X (with X=He, H2, D2, Ar, . . . ) elastic and inelastic collisions in an effort to understand rotational distributions of H2O in molecular clouds. In this work we are following those studies and will present benchmark calculations of rovibrational states and resonances of the H2O-H2 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 H2O+H2 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.
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