Full Quantum Calculations of the Diffusion Rate of Adsorbates

被引：1
作者：
Firmino, Thiago [1 ]
Marquardt, Roberto [1 ]
Gatti, Fabien [2 ]
Zanuttini, David [2 ]
Dong, Wei [3 ]
机构：
[1] Univ Strasbourg, Inst Chim, Lab Chim Quant, CNRS Uds,UMR 7177, F-67008 Strasbourg, France
[2] Univ Montpellier, CNRS, Inst Charles Gerhardt, CTMM,UMR 5253, F-34095 Montpellier 05, France
[3] Ecole Normale Super Lyon, CNRS, UMR 5182, Lab Chim, F-69364 Lyon 07, France
来源：
FRONTIERS IN QUANTUM METHODS AND APPLICATIONS IN CHEMISTRY AND PHYSICS | 2015年 / 29卷
关键词：
Quantum diffusion; High dimensional quantum dynamics; Heterogeneous catalysis; PRODUCT REPRESENTATION; VIBRATIONAL-RELAXATION; HYDROGEN; SURFACES; ATOMS;
D O I：
10.1007/978-3-319-14397-2_11
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The dynamical structure factor S(q, E) related to the scattering of particles on mobile adsorbates is evaluated quantum mechanically from the formula proposed by van Hove (Phys. Rev. 95: 249-262, 1954) using eigenfunctions and eigenvalues obtained with the Multiconfiguration Time Dependent Hartree method. Three different one dimensional models for the CO/Cu(100) system and a three dimensional model for H/Pd(111) are investigated. Results are discussed in connection with recent He-3 spin echo experiments reported in the literature.
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页码：177 / 193
页数：17
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