DOI: 10.1063/1.1647519. High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110)

High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110)

10.1063/1.1647519

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report the first six-dimensional quantum dynamical study of the dissociative adsorption of H2 on a (110) surface. We have performed quantum coupled-channel calculations for the system H2/Pd(110) based on a potential energy surface (PES) that was derived from ab initio electronic structure calculations. In particular, we have focused on the effects of the corrugation and anisotropy of the PES on the H2 dissociation probability. Our results agree well with the available experimental data for the sticking probability as a function of the initial kinetic energy and the angle of incidence. Because of the coupling between the anisotropy and corrugation of the potential energy surface our calculations predict an unusual rotational heating and a rather small rotational alignment in desorption.

Bibliography

Dianat, A., & GroÃ, A. (2004). High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110). The Journal of Chemical Physics, 120(11), 5339â5346.

Authors 2

Arezoo Dianat (first)
Axel Groß (additional)

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Dates

Type	When
Created	21 years, 6 months ago (March 4, 2004, 6:01 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:18 p.m.)
Indexed	1 year, 5 months ago (March 15, 2024, 2:40 p.m.)
Issued	21 years, 5 months ago (March 15, 2004)
Published	21 years, 5 months ago (March 15, 2004)
Published Print	21 years, 5 months ago (March 15, 2004)

Funders 0

None

BibTeX

@article{Dianat_2004, title={High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110)}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1647519}, DOI={10.1063/1.1647519}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dianat, Arezoo and Groß, Axel}, year={2004}, month=mar, pages={5339–5346} }

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