Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
2003
Journal or Book Title
Journal of Physical Chemistry A
Volume
107
Issue
1
First Page
104
Last Page
114
DOI
10.1021/jp021537x
Abstract
The electronic structure and magnetic properties of homodinuclear titanium(III) molecules with halide and hydride ligands have been studied using single- and multireference methods. Natural orbital occupation numbers suggest that the singlet states are essentially diradical in character. Dynamic electron correlation is required for calculating quantitatively accurate energy gaps between the singlet and triplet states. Isotropic interaction parameters are calculated, and three of the compounds studied are predicted to be ferromagnetic at the MRMP2/TZV(p) level of theory. Zero-field splitting parameters are determined using CASSCF and MCQDPT spin−orbit coupling with three different electron operator methods. Timings for these methods are compared. Calculated dimerization energies suggest that all dimers studied are lower in energy than the corresponding monomers. Monomer structures and vibrational frequencies are reported.
Copyright Owner
American Chemical Society
Copyright Date
2003
Language
en
File Format
application/pdf
Recommended Citation
Aikens, Christine Marie and Gordon, Mark S., "Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, YH, F, Cl, Br) Isomers" (2003). Chemistry Publications. 411.
https://lib.dr.iastate.edu/chem_pubs/411
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 107 (2003): 104, doi:10.1021/jp021537x. Copyright 2003 American Chemical Society.