Premium
Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method
Author(s) -
Hehenberger Michael,
Hålenius Ulf,
Larsson Sven
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180611
Subject(s) - excited state , ab initio , ground state , atomic physics , chemistry , cluster (spacecraft) , spins , charge (physics) , wave function , ab initio quantum chemistry methods , absorption spectroscopy , spin (aerodynamics) , spectral line , polarization (electrochemistry) , molecular physics , physics , condensed matter physics , molecule , quantum mechanics , organic chemistry , thermodynamics , computer science , programming language
The ground state and the first few excited states of an MnO 6 9− cluster are calculated in the unrestricted Hartree–Fock model. The state ordering is 5 B 1 g , 5 A 1 g , 5 B 2 g , and 5 E g 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 ( 5 E u ) has five unpaired spins on Mn.