Evaluation of Van der Waals dipole-dipole and dipole-quadrupole energies in alkali halides

The Analysis of Rydberg Potential and van der Waals Interactions in Alkali Halides

“…P, ec a (a) Hajj and Mayer [35, 361, (b) Jain et al [32], (c) Shanker and Rajoria [18]. 7;r Table 6 Calculated values of mode Gruneisen parameter (4) …”

Ion‐Dependent and Crystal‐Independent Interionic Potentials

“…Each of the nine ions (five alkalis and four halogens) is described by five parameters, its polarizability, its shell charge, and three parameters which relate to ion size. The van der Waals coefficients are evaluated consistently from the ion polarizabilities [52]. The model system which has 47 free parameters, reproduces the lattice constants, high-and low-frequency dielectric constants 1531, and transverse optical mode frequencies for all the alkali halides to a high accuracy.…”

Preferential Growth of α'-FeN Films under a High Magnetic Field

“…This set is now known [31] both to contain severe inconsistencies and to predict values that cannot stand comparison with modern ab initio computations [32][33][34][35]. Furthermore the potentials [28,29] contain semi-empirically determined dispersion coefficients [36] similar to those [37,38] now known [35] to be too large by factors of around three. These potentials do not, therefore, provide an attractive basis for investigating the structures of the encapsulated iodide nanocrystals.…”

“…It should be pointed out that, at the time of these earlier works, reliable values were not known for either the vast majority of ionic polarizabilities or interionic dispersion coefficients. Consequently some credence was given to a set [36] of such coefficients most of whose members are now known from accurate ab initio computations [35] to be in error by factors of three or four. The successful reproduction [29,63] of a wide range of experimental data, although constituting very strong evidence that the total potentials are trustworthy for the bulk crystals, does not provide any evidence for the reliability of the individual shortrange and dispersive contributions.…”