Abstract
The effect of rhombic perturbation on the low-lying energy levels (calculated for tetragonal point symmetry) of ferrous iron in deoxyhemoglobin Hb(rat, pH = 10) is investigated. The resulting temperature dependent electric-field gradient is compared with experimental values in order to get information about the energy-term scheme. The rhombic perturbation is shown to be small, leading to the splitting of the orbital doublet E5 by less than 400 cm−1. Application is made to the magnetic susceptibility which is calculated by means of the electronic structure inferred from the quadrupole splitting data.
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