INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces
Research output: Contribution to journal › Article
A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clusters with up to ten atoms. The parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such as clusters and model surfaces. Results for the O1s shakeup of CO attached to Cu(100) model surfaces for the new parameters are compared with experiments and with results obtained using the standard parameters.
|Research areas and keywords||
Subject classification (UKÄ) – MANDATORY
|Journal||Journal of Computational Chemistry|
|Publication status||Published - 2000|
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)