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Title:VIBRATIONAL QUANTUM GRAPHS AND THEIR APPLICATION TO THE QUANTUM DYNAMICS OF CH5+
Author(s):Fábri, Csaba
Contributor(s):Császár, Attila
Subject(s):Mini-symposium: New Ways of Understanding Molecular Spectra
Abstract:\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.5]{graph.eps} \end{wrapfigure} The first application of the quantum graph model to vibrational quantum dynamics of molecules is reported. The usefulness of the approach is demonstrated for the astructural molecular ion CH$_5^+$, an enigmatic system of high-resolution molecular spectroscopy and molecular physics, challenging our traditional understanding of chemical structure and rovibrational quantum dynamics. The vertices of the quantum graph correspond to different versions of the molecule (120 in total for CH$_5^+$), while the differently colored edges represent different collective nuclear motions transforming the distinct versions into one or another. These definitions allow the mapping of the complex low-energy vibrational quantum dynamics of CH$_5^+$ onto the motion of a one-dimensional particle confined in a quantum graph. The quantum graph model provides a simple and intuitive qualitative understanding of the intriguing low-energy vibrational dynamics of CH$_5^+$ and is able to reproduce, with just two adjustable parameters related to the two different motions (indicated by the red and blue lines in the figure), the lowest vibrational energy levels of CH$_5^+$ (and CD$_5^+$) with remarkable accuracy.
Issue Date:06/18/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100568
DOI:10.15278/isms.2018.MH02
Other Identifier(s):MH02
Date Available in IDEALS:2018-08-17
2018-12-12


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