ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The ground state and the first few excited states of an MnO69- cluster are calculated in the unrestricted Hartree-Fock model. The state ordering is 5B1 g, 5A1 g, 5B2 g, and 5Eg as can be expected from simpler models. Consistent with the results by the same method for copper complexes, we obtain d-d transition energies about one half or less of the experimental energies. The charge transfer spectrum is subject to a large spin polarization in the sense that the lowest charge transfer state (5Eu) has five unpaired spins on Mn.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180611
