University of Illinois Urbana-Champaign

The prediction and observation of vdW complexes of highly vibrationally excited CS and SiS with argon

Dawes, Richard

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1483781.pptx
4043.pdf

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https://hdl.handle.net/2142/104462

Description

Title
The prediction and observation of vdW complexes of highly vibrationally excited CS and SiS with argon
Author(s)
Dawes, Richard
Contributor(s)
  • McCarthy, Michael C.
  • Lee, Kelvin
  • Quintas Sánchez, Ernesto
Issue Date
2019-06-18
Keyword(s)
Non-covalent interactions
Date of Ingest
  • 2019-07-15T22:16:58Z
  • 2020-01-25T19:29:28Z
Abstract
Using a series of vibrationally effective PESs constructed using the automated AUTOSURF code,\footnote{~E. Quintas-S\'anchez and R. Dawes, AUTOSURF: A Freely Available Program to Construct Potential Energy Surfaces, J. Chem. Inf. Model. 59, 262--271 (2019).}\footnote{~R. Dawes and E. Quintas-S\'anchez, The Construction of Ab Initio-Based Potential Energy Surfaces, Reviews in Computational Chemistry, Volume 31, Chapter 5, pp. 199--263, John Wiley \& Sons (2018).} rovibrational levels and predicted microwave transition frequencies of the SiS--Ar and CS--Ar complexes were computed variationally. A series of shifting rotational transition frequencies were computed as a function of the diatom vibrational quantum number. For each system, the predicted spectra are compared with experimental microwave measurements.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104462
DOI
https://doi.org/10.15278/isms.2019.TH07
Copyright and License Information
Copyright 2019 Richard Dawes

Owning Collections

Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY