Vibrational Dynamics of the CH4 center dot F(-)Complex

Wodraszka R, Palma J, Manthe U (2012)
The Journal Of Physical Chemistry A 116(46): 11249-11259.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Motivated by recent photodetachment experiments studying resonance structures in the transition-state region of the F + CH4 -> HF + CH3 reaction, the vibrational dynamics of the precursor complex CH4 center dot F- is investigated. Delocalized vibrational eigenstates of CH4 center dot F- are computed in full dimensionality employing the multiconfigurational time-dependent Hartree (MCTDH) approach and a recently developed iterative diagonalization approach for general multiwell systems. Different types of stereographic coordinates are used, and a corresponding general. N-body kinetic energy operator is given. The calculated tunneling splittings of the ground and the lower vibrational excited states of the CH4 center dot F- complex do not significantly exceed 1 cm(-1). Comparing the converged MCTDH results for localized vibrational excitations with existing results obtained by normal-mode-based (truncated) vibrational configuration interaction calculations Significantly lower frequencies. are found for excitations in the intermolecular,modes.
Erscheinungsjahr
2012
Zeitschriftentitel
The Journal Of Physical Chemistry A
Band
116
Ausgabe
46
Seite(n)
11249-11259
ISSN
1089-5639
eISSN
1520-5215
Page URI
https://pub.uni-bielefeld.de/record/2548457

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Wodraszka R, Palma J, Manthe U. Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A. 2012;116(46):11249-11259.
Wodraszka, R., Palma, J., & Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), 11249-11259. doi:10.1021/jp3052642
Wodraszka, R., Palma, J., and Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A 116, 11249-11259.
Wodraszka, R., Palma, J., & Manthe, U., 2012. Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), p 11249-11259.
R. Wodraszka, J. Palma, and U. Manthe, “Vibrational Dynamics of the CH4 center dot F(-)Complex”, The Journal Of Physical Chemistry A, vol. 116, 2012, pp. 11249-11259.
Wodraszka, R., Palma, J., Manthe, U.: Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A. 116, 11249-11259 (2012).
Wodraszka, Robert, Palma, Juliana, and Manthe, Uwe. “Vibrational Dynamics of the CH4 center dot F(-)Complex”. The Journal Of Physical Chemistry A 116.46 (2012): 11249-11259.

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PMID: 22731911
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