Differential electron correlation

The combination of the cluster model approach and modem powerful quantum chemistry techniques can provide useful information about the electronic structure of local phenomena in metal oxides. The theoretical description of the electronic states involved in local optical transitions and magnetic phenomena, for example, in these oxides needs very accurate computational schemes, because of the generally very large differential electron correlation effects. Recently, two very promising methods have become available, that allow to study optical and magnetic phenomena with a high degree of precision. The first one, the Differ-... 

P. C. Hiberty, S. Humbel, P. Archirel, J. Phys. Chem. 98, 11697 (1994). Nature of the Differential Electron Correlation in Three-Electron Bond Dissociation. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals. 

Differential Electron Correlation in Three-Electron Bond Dissociation. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals. 

The matrix element Mfi derived so far for the differential cross section of double photoionization in helium is based on uncorrelated wavefunctions in the initial and final states. For simplicity the initial state will be left uncorrelated, but electron correlations in the final state will now be included. The significance of final state correlations can be inferred from Fig. 4.43 without these correlations an intensity... 

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