Structure and tunneling dynamics of gauche-1,3-butadiene

Changala, Bryan

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https://hdl.handle.net/2142/97191 Copy

Description

Title

Structure and tunneling dynamics of gauche-1,3-butadiene

Author(s)

Changala, Bryan

Contributor(s)

• McCarthy, Michael C.
• Ellison, Barney
• Stanton, John F.
• Patterson, David
• Eibenberger, Sandra
• Martin-Drumel, Marie-Aline
• Baraban, Joshua H.

Issue Date

2017-06-20

Keyword(s)

Small molecules

Abstract

We have recently shown that textit{gauche}-1,3-butadiene is unambiguously non-planar, with a C$=$C$-$C$=$C dihedral angle of about $34^{circ}$, and readily tunnels between two equivalent textit{gauche} structures.footnote{M.-A. Martin-Drumel textit{et al.}, ISMS 2016, MI11} In this talk, subsequent microwave studies of textit{gauche}-1,3-butadiene and its isotopologues as well as the empirical equilibrium structure will be summarized. The experiments have utilized the complementary techniques of cavity enhanced Fourier transform microwave (FTMW) spectroscopy with a supersonic expansion and chirped-pulse FTMW in a cryogenic buffer gas cell. The structural characterization is complicated by the effects of facile tunneling, and full dimensional textit{ab initio} rotational-VMP2 calculations have been performed to address this issue. We will show how the tunneling splitting frequency, which ranges between about $0.5$ and $2.0text{ cm}^{-1}$ (depending on the isotopologue), can be extracted from the experimental spectra by careful examination of tunneling-rotation perturbations.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/97191

DOI

https://doi.org/10.15278/isms.2017.TK07

Copyright and License Information

Copyright 2017 Bryan Changala

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