Dispersion energies short-range

When two or more molecular species involved in a separation are both adsorbed, selectivity effects become important because of interaction between the 2eobte and the adsorbate molecule. These interaction energies include dispersion and short-range repulsion energies (( ) and ( )j ), polarization energy (( )p), and components attributed to electrostatic interactions. 

Which denotes respectively the short-range penetration corrected electrostatic multipolar (EMTP ) energy, short-range repulsion (Erep ), polarization (Epoi), charge-transfer (Ed), and dispersion (EdiSp) contributions. In presence of an open-shell cation, a ligand field correction is introduced (Elf)-... 

The details of the second-order energy depend on the fonn of exchange perturbation tiieory used. Most known results are numerical. However, there are some connnon features that can be described qualitatively. The short-range mduction and dispersion energies appear in a non-expanded fonn and the differences between these and their multipole expansion counterparts are called penetration tenns. 

A few ab initio calculations are the main source of our current, very meagre knowledge of non-additive contributions to the short-range energy [91], It is unclear whether the short-range non-additivity is more or less important than the long-range, dispersion non-additivity in the rare-gas solids [28, 92],... 

As with SCRF-PCM only macroscopic electrostatic contribntions to the Gibbs free energy of solvation are taken into account, short-range effects which are limited predominantly to the first solvation shell have to be considered by adding additional tenns. These correct for the neglect of effects caused by solnte-solvent electron correlation inclnding dispersion forces, hydrophobic interactions, dielectric saturation in the case of... 

Curve P represents the physical interaction energy between M and X2. It inevitably includes a short-range negative (attractive) contribution arising from London-van der Waals dispersion forces and an even shorter-range positive contribution (Born repulsion) due to an overlapping of electron clouds. It will also include a further van der Waals attractive contribution if permanent dipoles are involved. The nature of van der Waals forces is discussed on page 215. 

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