Semiclassical Dynamics of Electron Transfer at Metal Surfaces

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Hongzhi Cheng,¹ Neil Shenvi,² and John C. Tully^1,2
¹Department of Physics, Yale University, New Haven, Connecticut 06520, USA
²Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA

See Also: Publisher's Note

Received 30 January 2007; published 3 August 2007; publisher error corrected 6 August 2007

Inthis Letter, we demonstrate that nonadiabatic dynamics of molecular scatteringfrom metal surfaces can be efficiently simulated by semiclassical Gaussianwave packet propagation on a local complex potential. The methodrelies on the wideband limit decoupling of the nuclear equationsof motion on different electronic states. If the continuum diabaticpotential surfaces are assumed to be parallel, the number ofGaussian wave packets spawned scales at most linearly with propagationtime, allowing efficient propagation of nuclear dynamics.

URL:	http://link.aps.org/doi/10.1103/PhysRevLett.99.053201
DOI:	10.1103/PhysRevLett.99.053201
PACS:	34.50.Dy; 34.10.+x 34.50.Dy Interactions of atoms and molecules with surfaces; photon and electron emission; neutralization of ions 34.10.+x General theories and models of atomic and molecular collisions and interactions including statistical theories, transition state, stochastic and trajectory models, etc YEAR: 2007

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Erratum

Publisher's Note: Semiclassical Dynamics of Electron Transfer at Metal Surfaces [Phys. Rev. Lett. 99, 053201 (2007)]
Hongzhi Cheng, Neil Shenvi, and John C. Tully
Phys. Rev. Lett. 99, 069903 (E) (2007)