Reduced density matrix description of gas-solid interactions: Scattering, trapping, and desorption

被引:25
作者
Jackson, B [1 ]
机构
[1] Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA
关键词
D O I
10.1063/1.475475
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A formalism is developed for modeling the interaction between a particle scattering from a surface and the thermal vibrations of the lattice, using the reduced density matrix. A short time propagation algorithm is constructed, with the dissipative terms derived directly from the full particle-bath Hamiltonian. The resulting Bloch-Redfield equation is used to study the scattering of He, Ne, and Ar from model Cu and Ru surfaces, over a wide range of energy and temperature. Trapping and desorption are also examined, and comparisons are made with experimental sticking data. The method is shown to give reasonable results and to accurately describe the relaxation to equilibrium over long times. (C) 1998 American Institute of Physics. [S0021-9606(98)02903-1].
引用
收藏
页码:1131 / 1139
页数:9
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