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

van Harrevelt, R.; Manthe, Uwe

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.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.1775785

Autor*in

van Harrevelt, R.; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

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

2004

Zeitschriftentitel

Journal of Chemical Physics

Band

121

Ausgabe

Seite(n)

3829-3835

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/1897109

Zitieren

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. https://doi.org/10.1063/1.1775785

van Harrevelt, R., and Manthe, Uwe. 2004. “Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)”. Journal of Chemical Physics 121 (8): 3829-3835.

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.

Daten bereitgestellt von European Bioinformatics Institute (EBI)

10 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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Kroes GJ, Díaz C., Chem Soc Rev 45(13), 2016
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A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality.
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PMID: 16497069

Dynamical pruning of static localized basis sets in time-dependent quantum dynamics.
McCormack DA., J Chem Phys 124(20), 2006
PMID: 16774313

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
van Harrevelt R, Honkala K, Norskov JK, Manthe U., J Chem Phys 122(23), 2005
PMID: 16008468

Multidimensional time-dependent discrete variable representations in multiconfiguration Hartree calculations.
van Harrevelt R, Manthe U., J Chem Phys 123(6), 2005
PMID: 16122299

Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations.
van Harrevelt R, Manthe U., J Chem Phys 123(12), 2005
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