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Electronic absorption spectra of V 2 O 5
Author(s) -
Lazukova N. I.,
Gubanov V. A.,
Mokerov V. G.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120512
Subject(s) - vanadium , cndo/2 , pentoxide , optical spectra , chemistry , spectral line , electronic structure , atomic electron transition , absorption (acoustics) , absorption spectroscopy , atomic physics , charge (physics) , analytical chemistry (journal) , materials science , computational chemistry , inorganic chemistry , optics , physics , molecule , quantum mechanics , organic chemistry , chromatography , astronomy , composite material
MO calculations of electronic structure and optical transitions for [VO n ] 5 −; 2 n ( n = 4, 5, 6) clusters in V 2 O 5 monocrystals have been carried out by means of the semiempirical CNDO CI method. Using the calculated results, a complete analysis of V 2 O 5 optical data as available in the literature and as obtained in the electroreflectivity experiments presented in this paper is performed. An identification of optical transitions in a wide energy range is presented. The optical properties of vanadium pentoxide are shown to be due to the localized charge transfer electronic transitions in the clusters. The fine structure of optical spectra is connected with the covalent splittings of the vanadium 3 d and oxygen 2 p atomic levels.