Abstract
SynopsisIn this contribution, equilibrium geometries and potential energy curves computed at the CASSCF level of theory for the core hole and shake up superexcited states of small size molecules will be presented. The effect of dynamic correlation on the description of these species will be discussed based on preliminary multireference configuration interaction energetics.
Highlights
Extreme UV radiation induces inner-shell ionization and results in core hole states or shake up excited states, if valence electron excitation follows the hole creation
The performance of this method will be illustrated by comparing the equilibrium geometries, harmonic frequencies, anharmonicity constants, ionization potential and potential energy curves along selected coordinates computed with our approach and those obtained with other methods or extracted from experiments
Preliminary energetics including dynamic correlation by means of the Multireference Configuration Interaction method will be presented. The bonding in these superexcited electronic states will be analyzed on the basis of the Atoms in Molecules Theory of Bader [4] and will be compared to that of their valence cations, ground and valence excited state analogues
Summary
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