The Non-lte Spectroscopy Of Molecular Reactions Using The Exomol Database

Clark, Victoria H.J.

Permalink

https://hdl.handle.net/2142/111139 Copy

Description

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.

Issue Date

2021-06-23

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111139

DOI

10.15278/isms.2021.WF03

Owning Collections