Ab initio calculations on the silicate ion, orthosilicic acid and their L2,3 X-ray spectra

Abstract

Ab initio calculations using small basis sets have been carried out for the silicate ion and orthosilicic acid. The results indicate that there is considerable d-orbital involvement in the wavefunctions. The L_2,3 X-ray fluorescence spectra have been calculated approximately for these species and compared with the experimental spectrum for silica. The addition of d orbitals to the basis set produces calculated spectra which are similar to the experimental.