OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30348

Show full item record

Files Size Format View
abstract.gif 25.83Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Columbus-2005.ppt 1.192Mb Microsoft PowerPoint View/Open
Slide1.GIF 46.12Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide2.GIF 57.28Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide3.GIF 50.87Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide4.GIF 53.90Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide5.GIF 62.24Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide6.GIF 61.55Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide7.GIF 61.42Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide8.GIF 60.82Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide9.GIF 46.85Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide10.GIF 44.60Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide11.GIF 35.42Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide12.GIF 45.92Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide13.GIF 38.33Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide14.GIF 46.21Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide15.GIF 50.73Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide16.GIF 47.29Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide17.GIF 63.70Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide18.GIF 53.08Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide19.GIF 40.47Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide20.GIF 39.49Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide21.GIF 45.78Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide22.GIF 45.63Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide23.GIF 44.75Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide24.GIF 60.22Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide25.GIF 48.00Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Slide26.GIF 46.44Kb GIF image Thumbnail of PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL

Title: PHOTOELECTRON SPECTROSCOPY OF PYRAZOLIDE ANION: THREE LOW-LYING ELECTRONIC STATES OF THE PYRAZOLYL RADICAL
Creators: Gianola, Adam J.; Ichino, Takatoshi; Lineberger, W. Carl; Stanton, John F.
Issue Date: 2005
Abstract: \begin{wrapfigure}[7]{r}{3.5cm} \vspace{-.6cm} \hspace*{-0cm} \epsfig{file=pyrazolyl.eps} \end{wrapfigure} The 351 nm photoelectron spectrum of pyrazolide anion has been measured. Pyrazolide is prepared by OH$^{-}$ deprotonation of pyrazole in He buffer gas in a flowing-afterglow tube. Photodetachment from the anion leads to the formation of pyrazolyl radical in near-degenerate electronic states. The ground state is assigned as $^{2}$A$_{2}$, with an adiabatic electron affinity of $2.939\pm0.010$ eV, and a term energy for the lowest excited state ($^{2}$B$_{1}$) of $0.031\pm0.001$ eV. Franck-Condon simulation under the Born-Oppenheimer approximation fails to reproduce the spectrum, indicating strong vibronic coupling in the radical. Coupled cluster calculations have been carried out to evaluate the vibronic coupling constants at the geometry of the pyrazolide ground state. Strong interactions of the pseudo-Jahn-Teller type between the $\tilde{X}$ $^{2}$A$_{2}$ and $\tilde{A}$ $^{2}$B$_{1}$ states of pyrazolyl have been found for in-plane asymmetric modes that distort the five-membered ring, analogous to the $^{2}$E$^{\prime\prime}$ state of an isoelectronic Jahn-Teller system, cyclopentadienyl. While the $^{2}$E$^{\prime\prime}$ state in cyclopentadienyl is relatively well separated from the $\sigma$ states, the same is not true in pyrazolyl; interactions with the nearby $\tilde{B}$ $^{2}$B$_{2}$ state result in further complication of the potential energy surface of the radical. Simulation of the observed spectrum has been attempted with the three-state coupling taken into account. A spectrum has also been measured for deuterated pyrazolide to help with the assignments of the vibronic bands. Supported by the National Science Foundation and the Air Force Office of Scientific Research.
URI: http://hdl.handle.net/1811/30348
Other Identifiers: 2005-MH-14
Bookmark and Share