THE ELECTRONIC-STRUCTURE OF TICL - LIGAND-FIELD VERSUS DENSITY-FUNCTIONAL CALCULATIONS

Authors
FOCSA C BENCHEIKH M PETTERSSON LGM
Citation
C. Focsa et al., THE ELECTRONIC-STRUCTURE OF TICL - LIGAND-FIELD VERSUS DENSITY-FUNCTIONAL CALCULATIONS, Journal of physics. B, Atomic molecular and optical physics, 31(13), 1998, pp. 2857-2869
Citations number
53
Categorie Soggetti
Physics, Atomic, Molecular & Chemical",Optics
Journal title
Journal of physics. B, Atomic molecular and optical physics → ACNP
ISSN journal
09534075
Volume
31
Issue
13
Year of publication
1998
Pages
2857 - 2869
Database
ISI
SICI code
0953-4075(1998)31:13<2857:TEOT-L>2.0.ZU;2-U
Abstract
The electronic structures of titanium chloride and its cation have bee n analysed by means of both ligand field (LFT) and density functional (DFT) theories. Despite the discrepancy between the DFT and LFT concer ning the assignment of the ground state of TiCl+, an overall agreement is seen for TiCl. The observed TiCl+ (3)Phi ground state is found to result from our calculated TiCl (4)Phi ground state by a sigma(s)(-1) ionization process with an energy of similar to 7.06 +/- 0.25 eV.