title: Influence of multi-atom bridging ligands on the electronic structure and magnetic properties of homodinuclear titanium molecules.
abstract: The electronic structure and magnetic properties of homodinuclear titanium(III) molecules with bridging ligands from groups 14, 15, and 16 are examined. Single- and multireference methods with triple-zeta plus polarization basis sets are employed. Dynamic electron correlation effects are included via second-order multireference perturbation theory. Isotropic interaction parameters are calculated, and two of the complexes studied are predicted to be ferromagnetic based on multireference second-order perturbation (MRMP2) theory, using the TZVP(fg) basis set. Zero-field splitting parameters are determined using spin-orbit coupling obtained from complete active space (CAS) self-consistent field (SCF) and multiconfigurational quasi-degenerate perturbation theory (MCQDPT) wave functions. Three Breit-Pauli-based spin coupling methods were employed: full Breit-Pauli (HSO2), the partial two-electron method (P2E), and the semiempirical one-electron method (HSO1).
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Christine M
authors.initials: CM
authors.lastname: Aikens
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008024:Ligands; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry*
chemical_list: D008024:Ligands; D014025:Titanium