Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
12-2005
Journal or Book Title
Journal of Physical Chemistry A
Volume
109
Issue
51
First Page
11885
Last Page
11901
DOI
10.1021/jp058191l
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-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).
Copyright Owner
American Chemical Society
Copyright Date
2005
Language
en
File Format
application/pdf
Recommended Citation
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.
https://lib.dr.iastate.edu/chem_pubs/464
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 109 (2005): 11885, doi:10.1021/jp058191l. Copyright 2005 American Chemical Society.