A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-

Palma J, Manthe U (2012)
The Journal of Chemical Physics 137(4): 044306.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The low-resolution photodetachment spectrum of FCH4- is studied in full dimensionality employing the multi-configurational time-dependent Hartree approach and potential energy surfaces recently developed by Bowman and co-workers. The computed spectrum qualitatively agrees with the low-resolution spectrum measured by Neumark and co-workers. It displays two peaks which can be assigned to different vibrational states of methane in the quasi-bound F center dot CH4 van der Waals complex. The first intense peak correlates to methane in its vibrational ground state while the second much smaller peak results from methane where one of the bending modes is excited. The present simulations consider only a single potential energy surface for the neutral FCH4 system and thus do not include spectral contributions arising from transitions to excited electronic states correlating to the F(P-2) + CH4 asymptote. Considering the quantitative differences between the computed and the experimental spectra, one cannot decide whether beside the vibrational excitation of the methane fragment also electronic excitation of FCH4 contributes to the second peak in the experimental photodetachment spectrum. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737382]
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Zeitschriftentitel
The Journal of Chemical Physics
Band
137
Zeitschriftennummer
4
Seite
044306
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Palma J, Manthe U. A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics. 2012;137(4):044306.
Palma, J., & Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4), 044306. doi:10.1063/1.4737382
Palma, J., and Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics 137, 044306.
Palma, J., & Manthe, U., 2012. A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4), p 044306.
J. Palma and U. Manthe, “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”, The Journal of Chemical Physics, vol. 137, 2012, pp. 044306.
Palma, J., Manthe, U.: A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics. 137, 044306 (2012).
Palma, Juliana, and Manthe, Uwe. “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”. The Journal of Chemical Physics 137.4 (2012): 044306.

5 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Non-adiabatic effects in F + CHD3 reactive scattering.
Palma J, Manthe U., J Chem Phys 146(21), 2017
PMID: 28595412
Dynamics of transient species via anion photodetachment.
Continetti RE, Guo H., Chem Soc Rev 46(24), 2017
PMID: 29188835
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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