The quantum dynamics of interfacial hydrogen: Path integral maximum entropy calculation of adsorbate vibrational line shapes for the H/Ni(111) system

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Vibrational line shapes for a hydrogen atom on an embedded atom model (EAM) of the Ni(111) surface are extracted from path integral Monte Carlo data. Maximum entropy methods are utilized to stabilize this inversion. Our results indicate that anharmonic effects are significant, particularly for vibrational motion parallel to the surface. Unlike their normal mode analogs, calculated quantum line shapes for the EAM potential predict the correct ordering of vibrational features corresponding to parallel and perpendicular adsorbate motion. (C) 1997 American Institute of Physics.
Publisher
AMER INST PHYSICS
Issue Date
1997-01
Language
English
Article Type
Article
Keywords

TIME-CORRELATION-FUNCTIONS; MONTE-CARLO SIMULATIONS; EMBEDDED-ATOM-METHOD; ELECTRON; SURFACE; METALS; NI

Citation

JOURNAL OF CHEMICAL PHYSICS, v.106, no.4, pp.1641 - 1645

ISSN
0021-9606
DOI
10.1063/1.473231
URI
http://hdl.handle.net/10203/69311
Appears in Collection
BiS-Journal Papers(저널논문)
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