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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 11
BKCSDE 21(11)
November 20, 2000 

3D Generalized Langevin Equation (GLE) Approach to Gas-Surface Energy Transfer : Model H + H → H2/Si(100)-(2×1)
Youxiang Zhang, Seung Chul Park
we have proposed a three-dimensional GLE approach to gas-surface reactive scattering, model H + H →H₂/Si(100)-(2 ×1) system, and the implementation of 3D GLE method on the hydrogen on silicon surface has been presented. The formalism and algorithm of the 3D GLE are worked properly in the reactive scattering system. The calculated normal mode frequencies of surface vibrations were almost identical to previous harmonic slab calculations. The reaction probabilities were calculated for two energies. The calculations show that a very large amount of energy is transferred in surface in low energy scattering. Three different types of reaction mechanisms has been observed, which can not be shown in flat and rigid surface models. Further work on the reaction mechanisms and calculations of the vibrational and rotation distributions of products is in progress. The results will be reported elsewhere soon.
1095 - 1100
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