The quantum dynamics of interfacial hydrogen: Path integral maximum entropy calculation of

Kim, Dongsup; Doll, J. D.
January 1997
Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1641
Academic Journal
Discusses the extraction of vibrational line shapes for a hydrogen atom on an embedded atom model (EAM) of the nickel(111) surface from path integral Monte Carlo data. Utilization of maximum entropy methods; Stabilization of the inversion; Significance of anharmonic effects; Calculated quantum line shapes for the EAM potential.


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