Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface

Ludger Wirtz, Joachim Burgdörfer, Michal Dallos, Thomas Müller, Hans Lischka

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Energy surfaces relevant for charge tansfer between singly charged ions and a LiF surface are presented. As such, different avenues of ab initio calculations are explored and limitations that apply to currently feasible methods and system sizes are delineated. One key observation is the failure of the frequently used SCF method to predict the absolute position of the upper valence-band edge, i.e., the work function of the system. This leads asymptotically to a wrong level ordering for the projectile-surface systems and raises doubts as to the use of SCF wave functions as input for a dynamical charge-transfer calculation.

Original languageEnglish
Article number032902
Pages (from-to)032902/1-032902/13
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume68
Issue number3
StatePublished - Sep 2003

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