Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Additive Model of Gresh, Claverie and Pullman

In contrast to the pair potential model where the interaction energy hypersurface is approximated by an additive procedure using a simple mathematical function, the basis of the model of Gresh et. al. is an energy partitioning scheme. [Pg.71]

ECOu s electrostatic interaction energy as calculated on the basis of the charge distribution of the isolated host and guest. [Pg.72]

the exchange energy, is a repulsive contribution due to the overlap of the electron densities of host and guest. [Pg.72]

EP0I is the polarization energy which is a stabilizing term due to the relaxation of the electron density of host and guest in the field of the partner. [Pg.72]

sp is the dispersion energy which is due to the correlation of electron movements of host and guest. [Pg.72]


See other pages where Additive Model of Gresh, Claverie and Pullman is mentioned: [Pg.71]   


SEARCH



Additive model

Additives modeling

Additivity model

Modeling of Additives

© 2024 chempedia.info