Characterization of SO3-SO2 by microwave spectroscopy and computational chemistry

Huff, Anna

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https://hdl.handle.net/2142/100605 Copy

Description

Title

Characterization of SO3-SO2 by microwave spectroscopy and computational chemistry

Author(s)

Huff, Anna

Contributor(s)

• Leopold, Ken
• Mackenzie, Becca

Issue Date

2018-06-20

Keyword(s)

Clusters/Complexes

Abstract

The rotational spectrum for the complex formed between sulfur trioxide and sulfur dioxide has been observed by chirped-pulse and cavity Fourier transform microwave spectroscopy. Spectra were recorded for five isotopologues that include single substitution of 34S and 33S on each sulfur atom. Nuclear hyperfine structure was resolved for both 33S isotopologues and their corresponding quadrupole coupling constants were obtained. Ab initio calculations predict a pair of structures which differ in energy by only 0.1 kcal/mol. In both structures, one oxygen of the SO2 approaches the sulfur of the SO3, but the two forms differ in the angular orientation of the SO2. Despite the small calculated energy difference, only one set of spectra was identified. Isotopic substitution on SO3 does not clearly distinguish between the two structures, but the experimental isotopic shifts and quadrupole coupling constants obtained for the SO2 substituted isotopologues are more clearly consistent with those predicted for the lower energy form.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100605

DOI

10.15278/isms.2018.WE06

Copyright and License Information

Copyright 2018 Anna Huff

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