Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)

van Harrevelt R, Manthe U (2004)
Journal of Chemical Physics 121(8): 3829-3835.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The efficiency of the multiconfigurational time-dependent Hartree (MCTDH) method for calculating the initial-state selected dissociation probability of H-2(v=0,j=0) on Cu(100) is investigated. The MCTDH method is shown to be significantly more efficient than standard wave packet methods. A large number of single-particle functions is required to converge the initial-state selected reaction probability for dissociative adsorption. Employing multidimensional coordinates in the MCTDH ansatz (mode combination) is found to be crucial for the efficiency of these MCTDH calculations. Perspectives towards the application of the MCTDH approach to study dissociative adsorption of polyatomic molecules on surfaces are discussed. (C) 2004 American Institute of Physics.
Erscheinungsjahr
Zeitschriftentitel
Journal of Chemical Physics
Band
121
Zeitschriftennummer
8
Seite
3829-3835
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van Harrevelt R, Manthe U. Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics. 2004;121(8):3829-3835.
van Harrevelt, R., & Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), 3829-3835. doi:10.1063/1.1775785
van Harrevelt, R., and Manthe, U. (2004). Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics 121, 3829-3835.
van Harrevelt, R., & Manthe, U., 2004. Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics, 121(8), p 3829-3835.
R. van Harrevelt and U. Manthe, “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”, Journal of Chemical Physics, vol. 121, 2004, pp. 3829-3835.
van Harrevelt, R., Manthe, U.: Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100). Journal of Chemical Physics. 121, 3829-3835 (2004).
van Harrevelt, R., and Manthe, Uwe. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121.8 (2004): 3829-3835.

10 Zitationen in Europe PMC

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