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

Doney, Kirstin D.

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

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

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

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

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