Theory of the spin Hamiltonian of a complex with pentavalent molybdenum.

Abstract

The g values and hyperfine structure constants of [Cl5OMO]2- have been studied theoretically, and ít has been found necessary to include the contribution of excited states that are not usually taken mto account. The values 2 Α and 2 3 Α have been used for the Mo O and Mo-Cl distances respectively, and it was possible to fit the measured g values into the formulae derived, on the assumption of reasonable values for the unknown parameters. It was not possible to fit the measured g values into the formulae of previous theories for the vanadyl ion íf we assume the same interatomic distances. From the hyperfine structure constants A and B, two sets of values of γ-3 have been obtained as a function of the unknown parameters, one set for each sign of B. The set that gives values smaller than those predicted by the formulae of Elliot and Stevens was chosen m that set the value of γ-3 ís between 3íz0“3 and 4aa3 when the unknown parameters are within the expected range of variation