Influence of the Renner-Teller coupling in CO+H collision dynamics

Ndengue, Steve Alexandre

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https://hdl.handle.net/2142/97053 Copy

Description

Title

Influence of the Renner-Teller coupling in CO+H collision dynamics

Author(s)

Ndengue, Steve Alexandre

Contributor(s)

Dawes, Richard

Issue Date

2017-06-19

Keyword(s)

Multiple potential energy surfaces

Abstract

begin{wrapfigure}{r}{0.2textwidth}_x000d_ begin{center}_x000d_ includegraphics[width=0.20textwidth]{Fig12a.eps}_x000d_ end{center}_x000d_ end{wrapfigure}_x000d_ _x000d_ Carbon monoxide is after molecular hydrogen the second most abundant molecule in the universe and an important molecule for processes occurring in the atmosphere, hydrocarbon combustion and the interstellar medium. The rate coefficients of CO in collision with dominant species like H, H$_2$, He, etc are necessary to understand the CO emission spectrum or to model combustion chemistry processes. The inelastic scattering of CO with H has been intensively studied theoretically in the past decades,$^1$ mostly using the so-called WKS PES$^6$ developed by Werner et al. or recently a modified version by Song et al.$^2$ Though the spectroscopic agreement of the WKS surface with experiment is quite good, so far the studies of scattering dynamics have neglected coupling to an electronic excited state. We present new results on a set of HCO surfaces of the ground and the excited Renner-Teller coupled electronic states$^3$ with the principal objective of studying the influence of the Renner-Teller coupling on the inelastic scattering of CO+H. Our calculations done using the MCTDH$^4$ algorithm in the 0-2 eV energy range allow evaluation of the contribution of the Renner-Teller coupling on the rovibrationally inelastic scattering and discuss the relevance and reliability of the calculations._x000d_ _x000d_ _x000d_ underline{References:}\_x000d_ 1. N. Balakrishnan, M. Yan and A. Dalgarno, Astrophys. J. 568, 443 (2002); B.C. Shepler et al, Astron. & Astroph. 475, L15 (2007); L. Song et al, J. Chem. Phys. 142, 204303 (2015); K.M. Walker et al, Astroph. J. 811, 27 (2015).\_x000d_ 2. L. Song et al, Astrophys. J. 813, 96 (2015).\_x000d_ 3. H.-M. Keller et al, J. Chem. Phys. 105, 4983 (1996).\_x000d_ 4. S. Ndengue, R. Dawes and H. Guo, J. Chem. Phys. 144, 244301 (2016). \_x000d_ 5. M.H. Beck et al., Phys. Rep. 324, 1 (2000)._x000d_

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/97053

DOI

https://doi.org/10.15278/isms.2017.MG11

Copyright and License Information

Copyright 2017 Steve Alexandre Ndengue

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