ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
MO calculations of electronic structure and optical transitions for [VOn]5 -; 2n (n = 4, 5, 6) clusters in V2O5 monocrystals have been carried out by means of the semiempirical CNDO CI method. Using the calculated results, a complete analysis of V2O5 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 3d and oxygen 2p atomic levels.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120512
