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.

Journal Article | Published | English

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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.
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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.
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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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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