Core-hole states

Figure 9.2. Carbon Is photoelectron spectrum Is core-hole-state spectra for the 2-norbornyl cation of tert-butyl cation and Clark s simulated spectra for the classical and nonclassical ions.

The calculations were performed using a double-zeta basis set with addition of a polarization function and lead to the results reported in Table 5. The notation used for each state is of typical hole-particle form, an asterisc being added to an orbital (or shell) containing a hole, a number (1) to one into which an electron is promoted. In the same Table we show also the frequently used Tetter symbolism in which K indicates an inner-shell hole, L a hole in the valence shell, and e represents an excited electron. The more commonly observed ionization processes in the Auger spectra of N2 are of the type K—LL (a normal process, core-hole state <-> double-hole state ) ... 

The opposite case, i.e., when the band width is much larger than the hopping matrix element, can be seen in Figure 2.5 for the unoccupied As states of adsorbed on Ag. This has been measured using XAS of Ar adsorbed on Ag, since Ar using the Z + 1 approximation becomes as an effect of the final core hole state [28]. We can directly see that the As level has become a broad asymmetric resonance. The adatom resonance has a tail towards lower energies with clear cut-off at the Fermi level. The 45 level mainly interacts with the delocalized unoccupied Ag sp electrons. Most of the 45 resonance is unoccupied which indicates that charge transfer has occurred from the adatom to the substrate. 

Figure 2.5. L-edge XAS measurements of Ar adsorbed on Ag(110). The projected Ar As states becomes the 4s using the Z + 1 approximation for the core hole state.

Shake Up Phenomena in Polymers the Study of the Excited States of Core Hole States... 

Fig. 41. Schematic illustrating the relationship between the dipole excited states of a neutral system with siqglet and triplet states formally of the same excitation configuration and the monopole shake up states for a core hole state...

Fig. 68 a, b. Local density-of-states plot in Ni5 CO. (a) CO-2jt orbital, (b) Ni-3 d orbital in the ground state of Nis CO, solid line, in the core hole state Ni5 CO, dashed line (from204 )... 

A similar theoretical study was undertaken for the core-hole states for the ethylene molecule [52], There are two identical carbon atoms and the molecule has D2h symmetry. The localized core-hole states have C2v symmetry and the direct product C2v Cs recovers properly the full symmetry of the system. The results for transition energies and optical oscillator strengths agree well with those available in the literature. 

The Cu 2pa core-level spectra of cuprate superconductors show a main feature, M, around 933 eV due to the well-screened core-hole state of 2p5 3d10 configuration and a broad satellite, S, centred around 942 eV due to the poorly screened state of 2p5 3d9... 

Figure 3 shows the electron density of states of [MnOe] for the ground state and the Is i core hole state [16]. This cluster is a model cluster of MnO. In the ground state, the Mn 3d and 0 2p are separated in energy and the hybridization is week. Thus MnO is an... 

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