Crystal electrostatic binding energy

R. M. Metzger and A. N. Bloch, Crystal Coulomb energies. VII. the electrostatic binding energy defect in tetrathiofulvalinium 7,7,8,8-tetracyanoquino-dimethanide, J. Chem. Phys. 63 5098-5107 (1975). 

In the ionic model, the formation of a complex ion from the free central ion and the ligands is combined with a stabilization by the electrostatic binding energy Edass- The resulting state corresponds to the electronic ground state of the complex. From the crystal-field theory, however. 

The values of the ESP at the nuclear positions, as obtained from the electron and Hartree-Fock structure amplitudes for the mentioned crystals (using a K-model and corrected on self-potential) are given in table 2. An analysis shows that the experimental values of the ESP are near to the ab initio calculated values. However, both set of values in crystals differ from their analogs for the free atoms [5]. It was shown earlier (Schwarz M.E. Chem. Phys. Lett. 1970, 6, 631) that this difference in the electrostatic potentials in the nuclear positions correlates well with the binding energy of Is-electrons. So an ED-data in principle contains an information on the bonding in crystals, which is usually obtaining by photoelectron spectroscopy. 

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