University of Illinois Urbana-Champaign

New Jet-cooled Vibrational Spectroscopic Benchmark Data Of The Cyclic Dimer And Trimer Of Formic Acid

Nejad, Arman

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RI02_1.pptx
5890.pdf

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https://hdl.handle.net/2142/116845

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Title
New Jet-cooled Vibrational Spectroscopic Benchmark Data Of The Cyclic Dimer And Trimer Of Formic Acid
Author(s)
Nejad, Arman
Contributor(s)
  • Suhm, Martin A.
  • Meyer, Katharina A. E.
Issue Date
2022-06-23
Keyword(s)
Mini-symposium: Benchmarking in Spectroscopy
Abstract
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.6]{F_FF_FAD_in_FFF_v2.eps} \end{wrapfigure} Using well-established FTIR and Raman jet spectroscopic set-ups, the gas phase vibrational database of the cyclic formic acid dimer, (FF), has been reviewed and updated for the slow fingerprint vibrations [below 1500\,{\wn}] of the main and its three symmetrically deuterated isotopologues.\footnote{A. Nejad, K. A. E. Meyer, F. Kollipost, Z. Xue, M. A. Suhm , \textit{J. Chem. Phys.} \textbf{2021}, \textit{155}, 224301 and A. Nejad, PhD thesis, submitted (2022).} Experimental benchmarks validate the popular second-order vibrational perturbation theory approach in combination with high-level [hybrid] force fields which is shown to provide accurate predictions for moderate excitations of the intermolecular van der Waals\footnote{A. Nejad, M. A. Suhm , \textit{J. Indian Inst. Sci.} \textbf{2020}, \textit{100}, 5.} and intramolecular fingerprint vibrations$^\textit{a}$ of (FF). The new and extended benchmark-quality database of (FF) is particularly useful to guide recent efforts\footnote{C. Qu, J. M. Bowman, \textit{Phys. Chem. Chem. Phys.} \textbf{2019}, \textit{21}, 3397 and A. M. Santa Dar\'{i}a, G. Avila, E. M\'{a}tyus, \textit{Phys. Chem. Chem. Phys.} \textbf{2021}, \textit{23}, 6526.% } to accurately model the 24-dimensional vibrational dynamics of this prototypical model system in a `bottom-up' approach. As a byproduct, the number of assigned vibrational fundamentals [and selected overtone bands] of the vacuum-isolated formic acid trimer, F(FF), has been drastically increased.$^\textit{a}$ Since the polar dimer, FF, is a fragment of the trimer, the experimentally validated theoretical description of F(FF) promises to provide reliable spectral predictions for future gas phase spectroscopic searches of FF.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116845
DOI
https://doi.org/10.15278/isms.2022.RI02
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY