https://doi.org/10.1140/epjd/e2003-00176-7
Theoretical determination of electron binding energy spectra of anionic magnesium clusters
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
Corresponding author: a jellinek@anl.gov
Received:
10
September
2002
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
