Modeling Co2 Microsolvation: Microwave Spectroscopic Studies Of Difluoroethylene (dfe)/co2 Clusters, (dfe)1(co2)x, For A Trimer, Tetramer, And Pentamer

Fino, Hannah

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https://hdl.handle.net/2142/116946 Copy

Description

Title

Modeling Co2 Microsolvation: Microwave Spectroscopic Studies Of Difluoroethylene (dfe)/co2 Clusters, (dfe)1(co2)x, For A Trimer, Tetramer, And Pentamer

Author(s)

Fino, Hannah

Contributor(s)

• Pate, Brooks
• West, Channing
• Peebles, Sean A.
• Peebles, Rebecca A.
• Kannangara, Prashansa
• Ariyaratne, Tulana

Issue Date

2022-06-24

Keyword(s)

Clusters/Complexes

Abstract

Microwave spectroscopy allows for analysis of weakly-bound clusters in a mixture of difluoroethylene (DFE) and \chem{CO_2}. The present study probes variations in interactions and orientations of DFE and \chem{CO_2} within weakly-bound clusters as cluster size increases. Four chirped-pulse FTMW spectra of DFE/\chem{CO_2} mixtures were obtained from 2-8 GHz, where the concentration of \chem{CO_2} was varied from 1\% to 4\%, with a constant DFE concentration of 1\%. This experimental design allowed variation in intensity to be observed based on the variation of \chem{CO_2} concentration, where the pattern of intensity variation was used to identify transitions belonging to a particular cluster. In addition, patterns of intensity variation provided information about the size and DFE:\chem{CO_2} ratio of the cluster. Using these methods based on intensity variation analysis,\footnote{H. Fino, R.A. Peebles, S.A. Peebles, C. West, B. Pate, International Symposium on Molecular Spectroscopy (Virtual), Talk FH12, June 25, 2021; R.A. Peebles, S.A. Peebles, P. Kannangara, H. Fino, International Symposium on Molecular Spectroscopy (Virtual), Talk FH13, June 25, 2021} three separate sets of transitions, each with unique intensity variation patterns, were extracted from the original raw spectra. Cluster composition was hypothesized based on further evidence from the intensity variation analyses, leading to compositions of \chem{(DFE)_1(CO_2)_2}, \chem{(DFE)_1(CO_2)_3}, and \chem{(DFE)_1(CO_2)_4}. Fitted rotational constants for the spectra were compared to the results of ab initio calculations, which further supported hypothesized cluster compositions for the trimer, tetramer and pentamer. These results indicate that instead of forming a solvation shell around DFE, \chem{CO_2} molecules appear preferably to interact with other \chem{CO_2} molecules to form arrangements more closely resembling pure \chem{CO_2} clusters, with DFE on the outside of the cluster.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116946

DOI

https://doi.org/10.15278/isms.2022.FD08

Copyright and License Information

Copyright 2022 held by the authors

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