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University of Illinois Urbana-Champaign

Inelastic scattering of H+CO: influence of renner-teller coupling

Ndengue, Steve Alexandre

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https://hdl.handle.net/2142/91493

Description

Title
Inelastic scattering of H+CO: influence of renner-teller coupling
Author(s)
Ndengue, Steve Alexandre
Contributor(s)
Dawes, Richard
Issue Date
2016-06-21
Keyword(s)
Theory and Computation
Date of Ingest
2017-01-26T21:37:45Z
Abstract
Carbon monoxide is after molecular hydrogen the second most abundant molecule in the interstellar medium (ISM) and also an important molecule for processes occurring in the atmosphere, and hydrocarbon combustion. The rate coefficients of CO in collision with dominant species like H, H$_2$, He, etc are common keys to understand the CO emission spectrum or to model combustion chemistry processes. The inelastic scattering of H+CO has indeed been intensively studied in the past decades, using mainly the so-called WKS PES developed by Werner et al or recently a modified version by Song et al. Though the spectroscopic agreement of the WKS surface with experiment is known to be quite good, there is no experimental evidence that the dynamics of the system is correctly reproduced by the surface. We will present in this talk new results on a set of HCO surfaces of the ground and the excited Renner-Teller coupled electronic states with the principal objective of studying the influence of the Renner-Teller coupling on the inelastic scattering of H+CO. Our calculations done using the MCTDH algorithm cover the 0-2 eV energy range and allow one to interpret the effect of the Renner-Teller coupling on the rovibrational inelastic scattering. Additionally, vibrational bound and resonance state calculations on this new PES and comparisons with available experimental data will be presented.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
En
Permalink
http://hdl.handle.net/2142/91493
Copyright and License Information
Copyright 2016 by the authors

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Abstracts & Presentations - 2016 International Symposium on Molecular Spectroscopy PRIMARY