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

The first application of quantum graphs to the vibrational quantum dynamics of molecules is reported. The quantum-graph model is applied to the quasistructural molecular ion CH5+, whose nuclear dynamics challenges the traditional understanding of chemical structures and molecular spectra. The vertic...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018, Vol.20 (25), p.16913-16917
Main Authors: Fábri, Csaba, Császár, Attila G
Format: Article
Language:English
Subjects:
Dynamics
Energy levels
Graph theory
Graphs
Molecular chains
Molecular ions
Molecular spectra
Organic chemistry
Quantum theory
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Summary:The first application of quantum graphs to the vibrational quantum dynamics of molecules is reported. The quantum-graph model is applied to the quasistructural molecular ion CH5+, whose nuclear dynamics challenges the traditional understanding of chemical structures and molecular spectra. The vertices of the quantum graph represent versions of the equilibrium structure with distinct atom numbering, while the edges refer to collective nuclear motions transforming the versions of the equilibrium structure into one another. These definitions allow the mapping of the complex vibrational quantum dynamics of CH5+ onto the motion of a particle confined in a quantum graph. The quantum-graph model provides a simple understanding of the low-energy vibrational quantum dynamics of CH5+ and is able to reproduce the low-lying vibrational energy levels of CH5+ (and CD5+) with remarkable accuracy.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp03019g