# THEORETICAL STUDIES OF THE PHOTOELECTRON SPECTROSCOPY OF Ar$_n\cdot$(IHI)$^-$ ($n=0-20$)

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 dc.creator López, José G. en_US dc.creator McCoy, Anne B. en_US dc.date.accessioned 2008-01-11T21:42:08Z dc.date.available 2008-01-11T21:42:08Z dc.date.issued 2005 en_US dc.identifier 2005-MJ-11 en_US dc.identifier.uri http://hdl.handle.net/1811/30374 dc.description {Z. Liu, H. Gomez, and D. M. Neumark, Faraday Discuss. {\bf 118{J. G. Lopez and A. B. McCoy, J. Phys. Chem. A, {\bf 109 en_US dc.description Author Institution: Department of Chemistry, The Ohio State University,; Columbus, OH 43210 en_US dc.description.abstract In this talk we focus on a theoretical investigation of the effects of argon atoms on the transition state region of the \mbox{I + HI} reaction. To understand the effects of the introduction of argon atoms in our system, we construct potential energy surfaces for Ar$_n\cdot$(IHI)$^-$ and Ar$_n\cdot$(IHI) and perform time--independent simulations of the photoelectron spectra of Ar$_n\cdot$(IHI)$^-$ by calculating Frank--Condon overlaps between the anion and the neutral wave functions. Our results show more stabilization of the anionic species than the neutral complex with increasing number of argon atoms. Experimentally this stabilization leads to a shift of the photoelectron spectra of Ar$_n\cdot$(IHI)$^-$ to lower electron kinetic energies.}, 221 (2001)} Excellent agreement between the experimental and calculated shifts are found.}, 1272 (2005)} Finally, analysis of the resulting anion wave functions shows that the introduction of argon atoms limits the motion of the hydrogen atom causing a stronger localization of the hydrogen atom near the center of the complex. en_US dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL STUDIES OF THE PHOTOELECTRON SPECTROSCOPY OF Ar$_n\cdot$(IHI)$^-$ ($n=0-20$) en_US dc.type article en_US