Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Theoretical Modeling of Steric Effect in Electron-Induced Desorption: CH3Br/O/Ru(001) Solvejg Jrgensen,* Faina Dubnikova, and Ronnie Kosloff
 

Summary: Theoretical Modeling of Steric Effect in Electron-Induced Desorption: CH3Br/O/Ru(001)
Solvejg Jørgensen,* Faina Dubnikova, and Ronnie Kosloff
The Fritz Haber Research Center for Molecular Dynamics, Hebrew UniVersity, Jerusalem 91904, Israel
Yehuda Zeiri
Department of Chemistry, NRCN, P.O. Box 9001, Beer-SheVa 84190, Israel
Yigal Lilach and Micha Asscher
The Farkas Research Center for Light Induced Processes, Hebrew UniVersity, Jerusalem 91904, Israel
ReceiVed: May 25, 2004; In Final Form: July 13, 2004
A theoretical model is presented to examine recently reported steric effects in electron-adsorbate interactions.
The model is based on a short-lived anionic excited state formed by vertical photoelectron transition. An
initial wave packet propagates on the excited-state potential and is quenched back to the ground state after
a short residence time. The acquired momentum is the origin for desorption and dissociation. It is shown by
quantum time-dependent modeling of the process that the orientation of the molecule has a profound effect
on the kinematics of the photodesorption. The Br-up configuration is calculated to have a much larger desorption
cross section. It is predicted that the adsorbed molecule tilt angle with respect to the surface normal is larger
for the Br-up configuration.
I. Introduction
Steric effect in chemical dynamics is a well-studied subject.1,2
Recently, a steric effect in desorption induced by electronic
transition (DIET) of a methyl bromide molecule, CH3Br, on a

  

Source: Asscher, Micha - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry