Ionic wavefunction

In order to assess the importance of charge transfer, it is necessary to include structures which describe ionic terms. In principle the set of structures d>A B is complete ", and consequently it is possible to describe any state of the dimer system AB. However, when AB is more closely represented by an ionic wavefunction, for example, expansion of the total wavefunction in... 

This additive density approximation does not correspond to the antisymmetrized product of the ionic wavefunctions which give the densities Pj,- however, the resulting electron density does correspond to some antisymmetrized (although unknown) wavefunction, and thus does not violate the Pauli exclusion principle [15]. If there were full variability... 

The additional terms in the molecular orbital wavefunction correspond to states with the two electrons in the same orbital, which endows ionic character to the bond The... 

The aim of this work is to obtain the four lowest E curves and wavefunctions of BH at the same level of accuracy and to bring out the interplay of ionic, Rydberg and valence states at energies and internuclear distances which were not previously investigated. We have therefore made use of a method, already put forward by us [16,17] to determine at once quasi-diabatic and adiabatic states, potential energy cnrves and approximate nonadiabatic couplings. We have analogously determined the first three E+ states, of which only the lowest had been theoretically studied... 

Natural population analysis of transition-metal-fluoride wavefunctions gives orbital populations that are generally consistent with the expected configurations, but with large departures from an idealized ionic picture. Table 2.4 compares the... 

After an electron has been transferred from an occupied substrate orbital Xt to the ionic one cuo, it is possible that the electron can then be transferred back to the solid again, either into Xi, yielding the original wavefunction d o, or into an unoccupied orbital x in which case the system is represented by the wavefunction... 

Being the lowest stable excited state, the electronic structure of the B state of H2 has been of considerable interest. The calculation of Kolos and Wolniewicz using the variational method with elliptic coordinates [57] showed that the wavefunction is well represented by a mixture of three configurations ionic,... 

A two-configuration MCSCF-MI wavefunction corresponding to the covalent -A -I- BH - and ionic - AH -i- - systems is constructed in the form ... 

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