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

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Abstract

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.

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

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Publication details

The article was received on 11 May 2018, accepted on 05 Jun 2018 and first published on 05 Jun 2018


Article type: Communication
DOI: 10.1039/C8CP03019G
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Vibrational quantum graphs and their application to the quantum dynamics of CH5+

    C. Fábri and A. G. Császár, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03019G

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