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.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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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.
Stichworte
fluxional molecules; quantum dynamics; Pauli principle
Erscheinungsjahr
2015
Zeitschriftentitel
Journal of Physical Chemistry Letters
Band
6
Ausgabe
21
Seite(n)
4229-4232
ISSN
1948-7185
Page URI
https://pub.uni-bielefeld.de/record/2901028

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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.

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