Issue 43, 2022

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

Abstract

The mean square displacement 〈(x(t) − x(0))2〉 of the position x of a CO molecule adsorbed at thermal equilibrium on a Cu(100) substrate and moving along the 〈100〉 direction is evaluated quantum mechanically. The problem is treated in the independent particle formalism via the numerical solution of the time dependent Schrödinger equation with an initial thermal wave packet. The results are discussed in relation to observables from neutron scattering or helium-3 spin-echo experiments, and their interpretation in terms of classical or quantum mechanical expressions for the mean square displacement.

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

Article information

Article type
Paper
Submitted
05 Jul 2022
Accepted
29 Sep 2022
First published
12 Oct 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 26519-26528

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

R. Marquardt, Phys. Chem. Chem. Phys., 2022, 24, 26519 DOI: 10.1039/D2CP03045D

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements