EFFECTIVE CORE POTENTIAL-CONFIGURATION INTERACTION STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL ANIONIC AG-N CLUSTERS - PREDICTIONS AND INTERPRETATION OF PHOTODETACHMENT SPECTRA
V. Bonacickoutecky et al., EFFECTIVE CORE POTENTIAL-CONFIGURATION INTERACTION STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL ANIONIC AG-N CLUSTERS - PREDICTIONS AND INTERPRETATION OF PHOTODETACHMENT SPECTRA, The Journal of chemical physics, 100(1), 1994, pp. 490-506
The ground state geometries of small anionic Ag(n)-(n=2-9) clusters we
re determined in the framework of the Hartree-Fock procedure employing
a relativistic effective core potential (RECP) accounting for core-va
lence correlation (CVC) effects. Large scale configuration interaction
(CI) calculations for 5s electrons only were carried out in order to
determine the ground state energies of anionic and neutral species as
well as of excited states of the latter in the geometries of the forme
r. The calculated vertical detachment and excitation energies account
for the observed photodetachment spectroscopic patterns and permit an
assignment of the cluster geometries. Structural and electronic proper
ties of small Ia and Ib anionic clusters are compared.