Application of Intensity Ratios to Disentangle Rotational Spectra of Large Molecular Clusters: Trifluoroethylene with up to 6 CO 2 Molecules

Kyle C Gilbert; Sean A Peebles; Brooks H Pate; Rebecca A Peebles

doi:10.1021/acs.jpca.5c05251

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Application of Intensity Ratios to Disentangle Rotational Spectra of Large Molecular Clusters: Trifluoroethylene with up to 6 CO 2 Molecules

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Application of Intensity Ratios to Disentangle Rotational Spectra of Large Molecular Clusters: Trifluoroethylene with up to 6 CO 2 Molecules

Kyle C Gilbert, Sean A Peebles, Brooks H Pate and Rebecca A Peebles

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory

10/31/2025

DOI: https://doi.org/10.1021/acs.jpca.5c05251

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https://hdl.handle.net/20.500.12741/rep:13711

PMID: 41170970

Abstract

A generalizable method of intensity ratio analysis has facilitated identification and deconvolution of rotational spectra for nine mixed trifluoroethylene (TFE)/CO clusters, (TFE) (CO ) , within a single spectroscopic data set. Molecular complexes with = 1-2 and = 1-6 have been investigated using chirped-pulse (CP) Fourier-transform microwave (FTMW) spectroscopy. Collection of two spectra with different CO concentrations allowed determination of intensity ratios of rotational transitions, which were then correlated with cluster size and formula. The wide composition range of observed TFE/CO clusters provides an abundance of data with which to benchmark computational methods for determining compositions and energy ordering of large mixed clusters. Initial computational structural results for experimentally observed species are also presented.

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Title: Application of Intensity Ratios to Disentangle Rotational Spectra of Large Molecular Clusters: Trifluoroethylene with up to 6 CO 2 Molecules
Creators: Kyle C Gilbert - Department of Chemistry, California State University, Sacramento, 6000 J Street, Sacramento, California 95819, United States
Sean A Peebles - California State University, Sacramento
Brooks H Pate - University of Virginia
Rebecca A Peebles - California State University, Sacramento
Academic Unit: Chemistry Department
Publisher: AMER CHEMICAL SOC; WASHINGTON
Publication Details: 10/31/2025
Grant note: Division of Chemistry: 1904686 California State University: NA National Science Foundation: 2137603
The authors acknowledge support from the National Science Foundation grant NSF-1904686 (BHP/UVa) and startup funds from California State University, Sacramento (RAP). Computational work at CSUS used Expanse at the San Diego Supercomputer (SDSC) through allocation CHE230066 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) program, supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296. The authors thank Prof. Helen Leung and Prof. Mark Marshall for introducing us to ABCluster.
Identifiers: 99258271233301671; https://hdl.handle.net/20.500.12741/rep:13711; https://doi.org/10.1021/acs.jpca.5c05251
Language: English
Number of pages: 11