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.

引用

页码：177 / 193

页数：17

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