Theoretical analysis of double charge transfer spectra for tungsten hexacarbonyl

Abstract Theoretical predictions of the electronic energy level of W (CO) 2+ 6 , obtained with a semi-empirical modification of the multiple scattering MSXα molecular orbital method, are compared with the results of a previous experimental study of this ion with double charge transfer spectroscopy. Consistently good agreement permits the origins of the peak structure observed experimentally to be related to the molecular orbitals of W (CO) 6 . The results of MSXα calculations for the ground and excited states of the W(CO) + 6 ion, required by the method, are also reported.