THE PREDICTION AND OBSERVATION OF VDW COMPLEXES OF HIGHLY VIBRATIONALLY EXCITED CS AND SIS WITH ARGON

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

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): 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.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: English
Permalink: http://hdl.handle.net/2142/104462
DOI: 10.15278/isms.2019.TH07