Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation
- 1 February 1994
- journal article
- Published by Elsevier BV in Chemical Physics
- Vol. 179 (3), 377-384
- https://doi.org/10.1016/0301-0104(94)87014-4
Abstract
No abstract availableKeywords
This publication has 25 references indexed in Scilit:
- Ab initio calculation of the ferromagnetic interaction in a copper-vanadyl oxide (CuIIVIIO) heterodinuclear systemJournal of the American Chemical Society, 1988
- Ab initio calculations on 1,2,4,5-tetramethylenebenzene at geometries optimized by .pi.-CI calculations. Prediction of a singlet ground state for a disjoint diradicalJournal of the American Chemical Society, 1986
- Ab initio direct calculation of the singlet-triplet splitting in a .mu.-oxalato copper(II) binuclear complexInorganic Chemistry, 1984
- Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theoryJournal of the American Chemical Society, 1984
- Ionization energies of p-quinodimethan and 2,5-dimethyl-p-quinodimethanJournal of the American Chemical Society, 1982
- Valence bond description of antiferromagnetic coupling in transition metal dimersThe Journal of Chemical Physics, 1981
- Theoretical studies of diradicals containing four .pi. electronsAccounts of Chemical Research, 1981
- Singlet-Triplet Energy Separations in Some Hydrocarbon DiradicalsAnnual Review of Physical Chemistry, 1979
- Exchange interaction in polynuclear complexes. Part 1.—Principles, model and application to the binuclear complexes of chromium(III)Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1976
- Cancellations Occurring in the Calculation of Transition Energies by a Perturbation Development of Configuration Interaction MatricesThe Journal of Chemical Physics, 1967