Surface Corrugation in Rotational and Diffractive Scattering of O2 from LiF (001)

被引：0
|
作者：
Xu Kai [1 ]
Chen Xiang-Rong [1 ,2 ]
Wei Dong-Qing [3 ]
Gou Qing-Quan [1 ]
机构：
[1] Sichuan Univ, Coll Phys Sci & Technol, Inst Atom & Mol Phys, Chengdu 610064, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
[3] Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China
来源：
COMMUNICATIONS IN THEORETICAL PHYSICS | 2010年 / 54卷 / 06期
关键词：
molecule-surface scattering; surface corrugation; multi-configuration time-dependent Hartree method; TIME-DEPENDENT HARTREE; POTENTIAL-ENERGY SURFACES; PROPAGATING WAVEPACKETS; PRODUCT REPRESENTATION; INELASTIC-SCATTERING; METAL-SURFACE; WAVE-PACKET; H-2; LIF(001); SIMULATIONS;
D O I：
10.1088/0253-6102/54/6/27
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A quantum dynamic calculation on a five-dimensional O-2/LiF (001) model system is performed using the multi-configuration time-dependent Hartree method. The obtained results show that the mechanism of rotational and diffractive excitation in details: Comparison with the rotational excited state, the initially non-rotational state is seen to favor the inelastic scattering in the rotational excitation process. The surface corrugation can damp the quantum interferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process in the rotational excitation process. The diffraction process and the average energy transferred into the rotational and diffractive mode are also discussed.
引用
收藏
页码：1112 / 1120
页数：9
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