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.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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
Zeitschriftentitel
The Journal Of Physical Chemistry A
Band
116
Zeitschriftennummer
46
Seite
11249-11259
ISSN
eISSN
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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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Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H., J Chem Phys 144(17), 2016
PMID: 27155615
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U., Angew Chem Int Ed Engl 53(4), 2014
PMID: 24307593

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