Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

Viel A, Eisfeld W, Evenhuis CR, Manthe U (2008)
Chemical Physics 347(1-3): 331-339.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The determination of the photoelectron spectrum of NH3 and of the internal conversion dynamics of NH3+ recently published [A. Viel, W. Eisfeld, S. Neumann, W. Domcke, U. Manthe, J. Chem. Phys. 124 (2006) 214306] is complemented by the investigation of the effect of the vibrational angular momenta couplings on the dynamics. The multi-configurational time-dependent Hartree method is used to propagate a wave packet on the analytical anharmonic six-dimensional three-sheeted potential energy surface for the ground and first excited states of the ammonia cation. Curvilinear coordinates and the associated quasi-exact kinetic energy operator suitable for the multi-configurational time-dependent Hartree scheme are employed. A non-negligible effect of the use of Cartesian normal modes instead of the curvilinear coordinates is observed on the low energy part of the photoelectron spectrum. However, the three different time scales found in the dynamical calculations for the second absorption band are very similar regardless of the use of either normal modes or curvilinear coordinates. (C) 2007 Elsevier B.V. All rights reserved.
Erscheinungsjahr
Zeitschriftentitel
Chemical Physics
Band
347
Zeitschriftennummer
1-3
Seite
331-339
ISSN
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Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics. 2008;347(1-3):331-339.
Viel, A., Eisfeld, W., Evenhuis, C. R., & Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), 331-339. doi:10.1016/j.chemphys.2007.10.001
Viel, A., Eisfeld, W., Evenhuis, C. R., and Manthe, U. (2008). Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics 347, 331-339.
Viel, A., et al., 2008. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics, 347(1-3), p 331-339.
A. Viel, et al., “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”, Chemical Physics, vol. 347, 2008, pp. 331-339.
Viel, A., Eisfeld, W., Evenhuis, C.R., Manthe, U.: Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics. 347, 331-339 (2008).
Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347.1-3 (2008): 331-339.