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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
application/pdf ![]() | Abstract |
Description
Title: | Assignment of the perfluoropropionic acid-formic acid complex and the difficulties of including high Ka transitions. |
Author(s): | Obenchain, Daniel A. |
Contributor(s): | Cooke, S. A.; Novick, Stewart E.; Lin, Wei |
Subject(s): | Fundamental interest |
Abstract: | We recently began an investigation into the perfluoropropionic acid$\cdots$formic acid complex using broadband microwave spectroscopy. This study aims to examine the possible double proton transfer between the two interacting carboxcyclic acid groups. The spectrum presented as a doubled set of lines, with spacing between transitions of $<\ 1 $\ MHz. Transitions appeared to be $a$-type, R branch transitions for an asymmetric top. Assignment of all $K_a=1,0$ transitions yields decent fits to a standard rotational Hamiltonian. Treatment of the doubling as either a two state system (presumably with a double proton transfer) or as two distinct, but nearly identical conformations of the complex produce fits of similar quality. Including higher $K_a$ transitions for the $a$-type, R-branch lines greatly increases the error of these fits. A previous study involving the trifluoroacetic acid$\cdots$formic acid complex published observed similar high $K_a$ transitions, but did not include them in the published fit.\footnote{Martinache, L. Kresa, W. Wegener, M. , Vonmont, U. and Bauder, A. \textit{Chem. Phys.} \textbf{148} (1990) 129-140.} We hope to shed more light on this conundrum. Similarities to other double-well potential minimum systems will be discussed. |
Issue Date: | 2016-06-21 |
Publisher: | International Symposium on Molecular Spectroscopy |
Genre: | Conference Paper / Presentation |
Type: | Text |
Language: | En |
URI: | http://hdl.handle.net/2142/91094 |
Rights Information: | Copyright 2016 by the authors |
Date Available in IDEALS: | 2017-01-26 |