Adsorption of CO on a Platinum (111) surface - a study within a four-component relativistic density functional approach

We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position.Comment: 23 Pages with 4 figure

CONFIGURATION INTERACTION AND SPIN-ORBIT COUPLING IN THE FOX-HERZBERG SYSTEM OF C2C_{2}

Author Institution: Radiation Laboratory, University of Notre Dame; Department of Chemistry, University of Notre DameSpin-orbit coupling constants have been obtained for the $e^{3}\Pi_{g}$ state of $C_{2}$ from a re-measurement of several bands of the $e^{3}\Pi_{g}-a^{3}\Pi_{u}$ band system and a re-analysis of some of the published measurements. The spin-orbit constants $A_{v}$ of the upper state are small, and the change of $A_{v}$ with v is anomalously large. This behavior is entirely consistent with the assumption of a large change in orbital configuration for the e state, as predicted by ab initio calculations