Theoretical study of the photoelectron spectra of gaseous Cu3Cl3

Authors
Koren, PR Chen, FW Davidson, ER
Citation
Pr. Koren et al., Theoretical study of the photoelectron spectra of gaseous Cu3Cl3, MOLEC PHYS, 99(16), 2001, pp. 1329-1334
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
16
Year of publication
2001
Pages
1329 - 1334
Database
ISI
SICI code
0026-8976(200108)99:16<1329:TSOTPS>2.0.ZU;2-Q
Abstract
Ab initio calculations have been performed to interpret the photoelectron s pectrum of gaseous cuprous chloride, Cu3Cl3. Density functional calculation s revealed Cu3Cl3 to be a planar cyclic D-3h molecule. Koopmans' theorem an d two-hole/one-particle calculations with canonical Hartree-Fock orbitals w ere used to interpret the vertical ionization energies. These were compared with similar calculations using B3LYP Kohn-Sham orbitals. The results conf irm the claim by Casida that Kohn-Sham orbitals mimic Dyson orbitals.