Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule

Wodraszka R, Manthe U (2015)
Journal of Physical Chemistry Letters 6(21): 4229-4232.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
Protonated methane, CH5+, is the prototypical example of a fluxional molecular system. The almost unconstrained angular motion of its five hydrogen atoms results in dynamical phenomena not found in rigid or semirigid molecules. Here it is shown that standard concepts to describe rotational quantum states of molecules can not be applied to CH5+, or any other fluxional system of the type AB(n) or B-n with n > 4 due to fundamental symmetry reasons. Instead, the ro-vibrational states of CH5+ display a unique level scheme, which results from a complex entanglement of rotational and tunneling motions. A detailed analysis of the ro-vibrational quantum states of CH5+ based on full-dimensional quantum dynamics simulations is presented, and the effects of the Pauli principle are considered. The consequences for the interpretation of recent experimental results are highlighted.
Erscheinungsjahr
Zeitschriftentitel
Journal of Physical Chemistry Letters
Band
6
Ausgabe
21
Seite(n)
4229-4232
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Wodraszka R, Manthe U. Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters. 2015;6(21):4229-4232.
Wodraszka, R., & Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), 4229-4232. doi:10.1021/acs.jpclett.5b01869
Wodraszka, R., and Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters 6, 4229-4232.
Wodraszka, R., & Manthe, U., 2015. Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), p 4229-4232.
R. Wodraszka and U. Manthe, “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”, Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 4229-4232.
Wodraszka, R., Manthe, U.: Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters. 6, 4229-4232 (2015).
Wodraszka, Robert, and Manthe, Uwe. “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”. Journal of Physical Chemistry Letters 6.21 (2015): 4229-4232.

11 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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Meyer HD, Wang H., J Chem Phys 148(12), 2018
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Vibrational quantum graphs and their application to the quantum dynamics of CH5.
Fábri C, Császár AG., Phys Chem Chem Phys 20(25), 2018
PMID: 29905349
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Sarka J, Császár AG, Mátyus E., Phys Chem Chem Phys 19(23), 2017
PMID: 28569907
Symmetry of extremely floppy molecules: Molecular states beyond rotation-vibration separation.
Schmiedt H, Schlemmer S, Jensen P., J Chem Phys 143(15), 2015
PMID: 26493902

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