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Title:The Non-lte Spectroscopy Of Molecular Reactions Using The Exomol Database
Author(s):Clark, Victoria H.J.
Contributor(s):Tennyson, Jonathan; Yurchenko, Sergei N.
Subject(s):Linelists
Abstract:This talk describes our recent development of two robust methods for calculating non-local thermal equilibrium (non-{LTE}) spectra of polyatomic molecules. Specifically, we look at molecules produced in reactive or dissociative environments, with vibrational populations outside local thermal equilibrium ({LTE}). The methodology is based on {E}xo{M}ol's accurate and extensive ro-vibrational line lists containing transitions with high vibrational excitations and relies on the detailed ro-vibrational assignments. Two approaches for non-LTE vibrational populations of the product are introduced: a simplistic 1D approach based on the Harmonic approximation, and full 3D model incorporating accurate vibrational wavefunctions computed variationally with the {TROVE} ({T}heoretical {ROV}ibrational {E}nergy) program. The developed methodology is applied to two molecules, silylene (SiH$_2$) produced in a decomposition of disilane (Si$_2$H$_6$), and carbon monoxide (CO) produced by formamide (CH$_{3}$NO) glow discharge. We show how the two approaches compare well to each other and to experimentally obtained spectra, and how their non-{LTE} spectral signatures can be used to trace different reaction channels of molecular dissociations.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111139
Date Available in IDEALS:2021-09-24


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