The prediction and observation of vdW complexes of highly vibrationally excited CS and SiS with argon
Dawes, Richard
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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
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.
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