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).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 109 (2005): 11885, doi:10.1021/jp058191l. Copyright 2005 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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