The quantum mean square displacement of thermalized CO on Cu(100) in the short time approximation-Reference-Cited by-同舟云学术

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The quantum mean square displacement of thermalized CO on Cu(100) in the short time approximation

Published:2022 Issue:43 Volume:24 Page:26519-26528
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Marquardt Roberto¹^ORCID

Affiliation:

1. Laboratoire de Chimie Quantique – Institut de Chimie – UMR 7177 CNRS/Université de Strasbourg, 4, rue Blaise Pascal – CS 90032, 67081 STRASBOURG CEDEX, France

Abstract

The mean square displacement of a thermalized CO molecule moving on a copper substrate is evaluated on the basis of a new quantum dynamical approach (Mol. Phys. 119, e1971315, 2021); results at 190 K, the Cu(100) lattice constant a ≈ 256 pm.

Funder

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03045D

Reference78 articles.

1. Elementary Steps in Heterogeneous Catalysis

2. Theory of quantum diffusion of atoms in crystals

3. Reaction-rate theory: fifty years after Kramers

4. Diffusion of adsorbates on metal surfaces

5. A review of theoretical models of adsorption, diffusion, desorption, and reaction of gases on metal surfaces

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