Institute of Functional Interfaces

A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O

  • chair: Bagus, P.S. / Wöll, Ch. / Ilton, E. S. (2006)

  • place: Chem. Phys. Lett. 428, 207-212 (2006)

  • Date: 2006
  • Bagus, P.S. / Wöll, Ch. / Ilton, E. S. (2006): „A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O“. In: Chem. Phys. Lett. 428, 207-212 (2006)

Abstract

A new method is introduced that provides a definitive analysis of the nature and the extent of the valence anti-bonding and Rydberg character of excited orbitals involved in excitations from core levels to unoccupied bound states. These excitations are observed in X-ray absorption and related spectroscopies.

The new method depends on defining pure valence anti-bonding orbitals using, literally, a linear combination of atomic orbitals. Application to the O K-edge excited states of H2O is presented. This analysis is important since Rydberg and valence anti-bonding orbitals will behave differently when a molecule is placed in a condensed environment.


 

  Download [PDF]