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Journal of Structural Chemistry

2009 year, number 6

THE NATURE OF THE ELECTRONIC STATES AND PHOTOELECTROn SPECTRA OF OXYANION CRYSTALS

Y. N. Zhuravlev, D. V. Korabelnikov
Keywords: nitrites, nitrates, sulfites, sulfates, chlorates, perchlorates, densities of states, Mulliken population, charged state, partial charge, photoelectron spectrum
Pages: 1070-1077

Abstract

The densities of states, atomic charges, and partial components were calculated by the B3LYP method for lithium, sodium, and potassium nitrites, nitrates, chlorates, perchlorates, sulfites, and sulfates using a localized basis of atomic orbitals and CRYSTAL06 software. The calculated densities of states N(E) are in good agreement with the experimental photoelectron spectrum (UPS). The crystallographically nonequivalent metal and oxygen atoms are in different charged states, which leads to a splitting of the N(E) bands.