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
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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.
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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]