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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 107 (2003): 104, doi:10.1021/jp021537x. Copyright 2003 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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