University of Illinois Urbana-Champaign

High-resolution infrared spectroscopy of a non-native formic acid conformer

Doney, Kirstin D.

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1493690.pdf
4070.pdf

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https://hdl.handle.net/2142/104489

Description

Title
High-resolution infrared spectroscopy of a non-native formic acid conformer
Author(s)
Doney, Kirstin D.
Contributor(s)
  • Nesbitt, David
  • Scrape, Preston G.
  • Kortyna, Andrew
Issue Date
2019-06-17
Keyword(s)
Vibrational structure/frequencies
Date of Ingest
  • 2019-07-15T22:17:02Z
  • 2020-01-25T19:30:22Z
Abstract
The OH stretch ($\nub{1}$) fundamental band of a non-native (cis vs trans) conformer of formic acid (HCOOH) is observed for the first time using high-resolution direct absorption infrared spectroscopy. The cis-formic acid is produced in a supersonic slit discharge plasma expansion of a trans-formic acid/H$_2$ mixture in 70:30 Ne:He. In this talk, we present a detailed ro-vibrational analysis of the experimentally observed OH stretch mode, including determination of accurate rotational parameters and vibrational band origin. \textit{Ab initio} calculations (both at CCSD(T) and DFT levels of theory) are carried out to support the experimental assignment and to futher explore the isomerization dynamics between the trans and cis conformers. Furthermore, observation of both a- and b-type transitions in the experimental spectrum facilitate accurate determination of the direction of the transition dipole moment in the body fixed frame.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104489
DOI
https://doi.org/10.15278/isms.2019.ML02
Copyright and License Information
Copyright 2019 Kirstin D. Doney

Owning Collections

Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY