Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation

Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U (2006)
Journal of Chemical Physics 124(21): 214306.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Viel, Alexandra; Eisfeld, WolfgangUniBi; Neumann, Stefanie; Domcke, Wolfgang; Manthe, UweUniBi
Abstract / Bemerkung
An analytical anharmonic six-dimensional three-sheeted potential energy surface for the ground and first excited states of the ammonia cation has been developed which is tailored to model the ultrafast photoinduced dynamics. Selected ab initio cuts, obtained by multireference configuration interaction calculations, have been used to determine the parameters of a diabatic representation for this Jahn-Teller and pseudo-Jahn-Teller system. The model includes higher-order coupling terms both for the Jahn-Teller and for the pseudo-Jahn-Teller matrix elements. The relaxation to the ground state is possible via dynamical pseudo-Jahn-Teller couplings involving the asymmetric bending and stretching coordinates. The photoelectron spectrum of NH3 and the internal conversion dynamics of NH+3 have been determined by wave packet propagation calculations employing the multiconfigurational time-dependent Hartree method. Three different time scales are found in the dynamics calculations for the second absorption band. The ultrafast Jahn-Teller dynamics of the two excited states occurs on a 5 A time scale. The major part of the internal conversion to the ground state takes place within a short time scale of 20 fs. This fast internal conversion is, however, incomplete and the remaining excited state population does not decay completely even within 100 fs. (c) 2006 American Institute of Physics.
Erscheinungsjahr
2006
Zeitschriftentitel
Journal of Chemical Physics
Band
124
Ausgabe
21
Art.-Nr.
214306
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897061

Zitieren

Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U. Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics. 2006;124(21): 214306.
Viel, A., Eisfeld, W., Neumann, S., Domcke, W., & Manthe, U. (2006). Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics, 124(21), 214306. doi:10.1063/1.2202316
Viel, A., Eisfeld, W., Neumann, S., Domcke, W., and Manthe, U. (2006). Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics 124:214306.
Viel, A., et al., 2006. Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics, 124(21): 214306.
A. Viel, et al., “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”, Journal of Chemical Physics, vol. 124, 2006, : 214306.
Viel, A., Eisfeld, W., Neumann, S., Domcke, W., Manthe, U.: Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation. Journal of Chemical Physics. 124, : 214306 (2006).
Viel, Alexandra, Eisfeld, Wolfgang, Neumann, Stefanie, Domcke, Wolfgang, and Manthe, Uwe. “Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation”. Journal of Chemical Physics 124.21 (2006): 214306.

22 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Development of multi-mode diabatic spin-orbit models at arbitrary order.
Weike T, Eisfeld W., J Chem Phys 144(10), 2016
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Relativistic theory of the Jahn-Teller effect: p-orbitals in tetrahedral and trigonal systems.
Domcke W, Opalka D, Poluyanov LV., J Chem Phys 144(12), 2016
PMID: 27036421
Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer.
Chalabala J, Slavíček P., Phys Chem Chem Phys 18(30), 2016
PMID: 27402376
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Zhu JS, Miao YR, Deng JK, Ning CG., J Chem Phys 137(17), 2012
PMID: 23145729
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Frankcombe TJ, Nyman G., Phys Chem Chem Phys 10(20), 2008
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First ultraviolet absorption band of methane: an ab initio study.
van Harrevelt R., J Chem Phys 126(20), 2007
PMID: 17552768
Interpolation of multidimensional diabatic potential energy matrices.
Godsi O, Evenhuis CR, Collins MA., J Chem Phys 125(10), 2006
PMID: 16999513

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