Theoretical determination of electron binding energy spectra of anionic magnesium clusters
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
Corresponding author: a email@example.com
Published online: 3 July 2003
A recently developed accurate scheme for converting the single-particle eigenenergies of the density functional theory into electron binding energies is used to compute the spectra of electron binding energies in Mg, Mg, Mg, and Mg. The computations are performed for different isomeric forms of the clusters using both pseudopotential and all-electron treatments. The results are compared with the data derived from electron photodetachment experiments, and the role of the different isomers in the interpretation of these data is examined.
PACS: 36.40.-c – Atomic and molecular clusters / 33.60.-q – Photoelectron spectra / 31.15.Ew – Density-functional theory / 33.15.Ry – Ionization potentials, electron affinities, molecular core binding energy
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003