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 Copy

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

Date of Ingest

• 2018-08-17T16:09:13Z
• 2018-12-12T22:37:16Z

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/100579

DOI

10.15278/isms.2018.TD07

Copyright and License Information

Copyright 2018 Steve Alexandre Ndengue

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