Journal or Book Title
Journal of Physical Chemistry A
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-ζ 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).
American Chemical Society
Aikens, Christine Marie and Gordon, Mark S., "Influence of Multi-atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules" (2005). Chemistry Publications. 464.