The repulsion energies in ionic compounds

Lighter Alkali Hydride and Deruteride. Electronic Properties of Pure Solids

“…It may also be determined from the experimental moments of the vibrational frequency distribution of the solid [45]. The lattice eneigy of lighter alkali hydrides and deuterides has been determined from thermochemical data by various workers [5,6,15,46, 471, using the familiar Born-Haber (BH) cycle. The equation giving the energy at absolute zero is…”

Madelung potentials and the sizes of ions in oxides and nitrides

“…In particular it might be expected to increase in the order F-< 02-< N 3-(for an estimate of the affinity of N for three electrons see Baughan, 1959). Thus, we compare in Table 2 the interatomic distances in the isostructural series CdO, CaO, SrO, BaO with those in the series CdF 2, CaF 2, SrF2, BaF 2.…”

Calculation of the second electron affinities of atoms

“…Figure 1 illustrates the calculated second electron affinity for . 0 equal to experiment at a Watson sphere radius of approximately 3.0 au: approximately 2.8 au for S and 2.6 au for Se or 4.37 au, since two different experimental values of the second electron affinity for Se are given (15,21). The "best" Watson sphere radius, suitable for the three doubly charged negative ions to give correct second electron affinities, compared to experiment, is approximately 3.0 au.…”

“…131, in which the total energies are the statistical total energies (including VWN correlation energy correction and excluding the energy generated by the Watson sphere) with a Watson sphere of charge + 2 and radius 3.0au using LSD-GX-SIC theory with VWN correlation energy functional and GWB Fermi-hole parameters. These results are compared with other estimations (1 5, 2 I), for which extrapolation was used, and with experiment (15,16,21). Columns 3 and 4 give the electron configurations of the singly and doubly charged negative ions, chosen according to the ground-state electron configuration of the atom, in which the total number of electrons is the same as in the negative ion.…”

“…Therefore the difference between the statistical total energies of the singly and doubly charged ions, eq. (16,21), S , and Se (15,21) are also marked on the corresponding curves of these figures. From Figs.…”