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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
Subject(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.
Issue Date:2019-06-17
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104489
DOI:10.15278/isms.2019.ML02
Rights Information:Copyright 2019 Kirstin D Doney
Date Available in IDEALS:2019-07-15
2020-01-25


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