Physics – Condensed Matter – Materials Science
Scientific paper
2010-03-11
J. Chem. Phys. 133, 034115 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1063/1.3457947
We investigate the importance of including quantized initial conditions in Langevin dynamics for adsorbates interacting with a thermal reservoir of electrons. For quadratic potentials the time evolution is exactly described by a classical Langevin equation and it is shown how to rigorously obtain quantum mechanical probabilities from the classical phase space distributions resulting from the dynamics. At short time scales, classical and quasiclassical initial conditions lead to wrong results and only correctly quantized initial conditions give a close agreement with an inherently quantum mechanical master equation approach. With CO on Cu(100) as an example, we demonstrate the effect for a system with ab initio frictional tensor and potential energy surfaces and show that quantizing the initial conditions can have a large impact on both the desorption probability and the distribution of molecular vibrational states.
Olsen Thomas
Schiøtz Jakob
No associations
LandOfFree
Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-540481