EFFECTIVE CORE POTENTIAL-CONFIGURATION INTERACTION STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL ANIONIC AG-N CLUSTERS - PREDICTIONS AND INTERPRETATION OF PHOTODETACHMENT SPECTRA

Citation
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
Citations number
44
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
100
Issue
1
Year of publication
1994
Pages
490 - 506
Database
ISI
SICI code
0021-9606(1994)100:1<490:ECPISO>2.0.ZU;2-6
Abstract
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.