dc.creator Baraban, J. H. en_US dc.creator Field, R. W. en_US dc.creator Stanton, J. F. en_US dc.creator Merer, A. J. en_US dc.date.accessioned 2012-07-09T19:35:41Z dc.date.available 2012-07-09T19:35:41Z dc.date.issued 2012 en_US dc.identifier 2012-WG-03 en_US dc.identifier.uri http://hdl.handle.net/1811/52495 dc.description Author Institution: Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan; en_US dc.description.abstract Low-barrier \textit{cis}-\textit{trans} isomerization profoundly affects the $\tilde{A}$-$\tilde{X}$ spectrum of acetylene. We present extensions of the usual effective Hamiltonian model that capture these effects, and thereby enable fits of the complete $\tilde{A}$ ${}^{1}A_{u}$ state $J=K=0$ level structure up to $4300$ cm$^{-1}$ above the \textit{trans} zero point level. The relationship between these new additions to the model and spectroscopic indicators of the transition state energy will also be discussed. One dimensional models will be used to illustrate both the effects of the isomerization dynamics on the spectrum and how they can be exploited to reveal the isomerization barrier height. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title UNUSUAL ANHARMONICITIES IN ISOMERIZING SYSTEMS: THE S$_{1}$ STATE OF C$_{2}$H$_{2}$ en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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