Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane

A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH 5 + based on the motion of an effective particle confined to a 60-vertex graph Γ 60 with a single edge length parameter. Within this model, the quantum states of CH 5 + are obtained in analytic form and are...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2021-05, Vol.57 (39), p.4827-483
Hauptverfasser: Rawlinson, Jonathan I, Fábri, Csaba, Császár, Attila G
Format: Artikel
Sprache:eng
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Zusammenfassung:A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH 5 + based on the motion of an effective particle confined to a 60-vertex graph Γ 60 with a single edge length parameter. Within this model, the quantum states of CH 5 + are obtained in analytic form and are related to combinatorial properties of Γ 60 . The bipartite structure of Γ 60 gives a simple explanation for curious symmetries observed in numerically exact variational calculations on CH 5 + . We present a simple, one-dimensional, exactly solvable model which explains not one but the first 60 vibrational eigenstates of the 6-atom molecule CH 5 + .
ISSN:1359-7345
1364-548X
DOI:10.1039/d1cc01214b