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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
Subject(s):Mini-symposium: Non-covalent Interactions
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.
Issue Date:2019-06-18
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104462
DOI:10.15278/isms.2019.TH07
Rights Information:Copyright 2019 Richard Dawes
Date Available in IDEALS:2019-07-15
2020-01-25


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