From alexei*- at -*palladium.enscm.fr Thu Jun 11 03:12:40 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA15186 Thu, 11 Jun 1998 03:12:38 -0400 (EDT) Received: from localhost (alexei /at\localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id JAA19988; Thu, 11 Jun 1998 09:07:39 +0200 (MDT) Date: Thu, 11 Jun 1998 09:07:38 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei ^at^ palladium To: CHEMISTRY ":at:" www.ccl.net cc: CHEMISTRY /at\www.ccl.net Subject: frustrated translations In-Reply-To: <199806090058.JAA08500;at;deews1.dent.okayama-u.ac.jp> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I would be very much obliged to anybody who could give me references on the following problem: It is known that a molecule, after being adsorbed on a solid surface, loses its translational (and rotational - if it is not a monoatomic one) degrees of freedom. One of the translations is transformed into vibration against the adsorption site (and usually correlates very well with the adsorption energy). Two other translations are transformed to vibrations also, but the latter are the displacements in the plane of the surface. There are experimental measurements of these "frustrated translations" (e.g., by J.T.Yates, Jr. et el.). However, I failed to find any THEORETICAL SIMULATIONS of these motions. Any hint will be greatly appreciated. At the moment, it even doesn't matter for me, which molecules on which surface are adsorbed. Summary is guaranteed. Regards, Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei -8 at 8- palladium.enscm.fr