Towards a quantum dynamical study of the H2O+H2O inelastic collision: Representation of the potential and preliminary results

Ndengue, Steve Alexandre

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https://hdl.handle.net/2142/97058 Copy

Description

Title

Towards a quantum dynamical study of the H2O+H2O inelastic collision: Representation of the potential and preliminary results

Author(s)

Ndengue, Steve Alexandre

Contributor(s)

Dawes, Richard

Issue Date

2017-06-21

Keyword(s)

Dynamics and kinetics

Date of Ingest

• 2017-07-27T20:15:38Z
• 2018-01-29T23:05:16Z

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. Although those studies treated several abundant species, no quantum mechanical calculation has been reported to date for a nonlinear polyatomic collider. We present in this talk the preliminary steps toward this goal, using the H$_2$O molecule itself as our collider, the very accurate MB-Pol surface to describe the intermolecular interaction and the MultiConfiguration Time Dependent (MCTDH) algorithm to study the dynamics. One main challenge in this effort is the need to express the Potential Energy Surface (PES) in a sum-of-products form optimal for MCTDH calculations. We will describe how this was done and present preliminary results of state-to-state probabilities.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/97058

DOI

https://doi.org/10.15278/isms.2017.WH03

Copyright and License Information

Copyright 2017 Steve Alexandre Ndengue

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