Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Electronic Structure and Spectra of Oxovanadium Silicate



Morris Krauss


The electronic structure and spectroscopy of the oxovanadium catalytic center on a silica surface is modeled with the molecule OV(OSIH3)3. Excited electronic states are examined at optimized geometries for the ground singlet and triplet states. For both the singlet and triplet states, the lowest energy transitions are calculated to be from orbitals on the terminal vanadyl oxygen to d-orbitals in the metal. This result is consistent with most interpretations of the electronic spectra but does not support a recent view that lowest energy triplet is obtained by promotion of an orbital localized on the basal oxygens. Large shifts in the vanadyl bond length are calculated for the singlet and triplet excited states which are consistent with earlier calculations and the observed vibrational modes in the emission spectrum. The charge density in the Vanadyl bond is comparable with that in, OV(Osi(OH)e)e, and the excitation energies shift by less than 3 nm from those in the compound, OV(OSiH3)2(OSiH2(OH)). The vibrational frequencies of the model compounds are scaled relative to known values for the vanadyl stretching frequency to provide additional support for the emission electronic transition.
Journal of Molecular Structure-Theochem


assignment, electronic spectra, excited state, MCSCF, oscillator strength


Krauss, M. (1999), Electronic Structure and Spectra of Oxovanadium Silicate, Journal of Molecular Structure-Theochem (Accessed April 17, 2024)
Created January 11, 1999, Updated February 19, 2017