University of Illinois Urbana-Champaign

Vibrational quantum graphs and their application to the quantum dynamics of CH5+

Fábri, Csaba

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1156417.pdf
3151.pdf

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https://hdl.handle.net/2142/100568

Description

Title
Vibrational quantum graphs and their application to the quantum dynamics of CH5+
Author(s)
Fábri, Csaba
Contributor(s)
Császár, Attila
Issue Date
2018-06-18
Keyword(s)
Mini-symposium: New Ways of Understanding Molecular Spectra
Date of Ingest
  • 2018-08-17T16:09:12Z
  • 2018-12-12T22:36:49Z
Abstract
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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/100568
DOI
10.15278/isms.2018.MH02
Copyright and License Information
Copyright 2018 Csaba Fábri

Owning Collections

Abstracts & Presentations - 2018 International Symposium on Molecular Spectroscopy PRIMARY