Big Chemical Encyclopedia

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

Articles Figures Tables About

Point-charge model pair repulsion

For example, suppose one can choose a rigid three-point-charge model of water with an internal geometry of 109.47° and 100 pm for the HOH angle and OH distance, respectively. The interaction energy involves a Lennard-Jones 6-12 potential for electrostatic interactions between water-water and ion-water pairs, (/pair a nonadditive polarization energy, C/pg, and a term that includes exchange repulsion for ion-water and water-water pairs,... [Pg.155]

The main advantages of this model are its easy visualisation and its obvious affinity with the valence-shell-electron pair repulsion model. The difference of this approach from many earlier methods of representing non-bonding pairs by point charges is that it needs only relatively tiny charges (e.g. few hundredths of an electron) at reasonable distances (r 1 A). These small charges are generated naturally from the condition that the observed barrier... [Pg.34]

See other pages where Point-charge model pair repulsion is mentioned: [Pg.244]    [Pg.36]    [Pg.115]    [Pg.113]    [Pg.338]    [Pg.35]    [Pg.96]    [Pg.177]    [Pg.404]    [Pg.185]    [Pg.230]    [Pg.186]    [Pg.161]    [Pg.135]    [Pg.15]    [Pg.245]    [Pg.355]    [Pg.316]    [Pg.101]    [Pg.47]    [Pg.83]    [Pg.712]    [Pg.3]    [Pg.131]    [Pg.120]    [Pg.35]    [Pg.231]    [Pg.277]    [Pg.786]    [Pg.100]    [Pg.216]    [Pg.63]    [Pg.64]    [Pg.87]    [Pg.296]    [Pg.173]    [Pg.63]    [Pg.64]    [Pg.66]    [Pg.157]    [Pg.117]    [Pg.222]    [Pg.575]    [Pg.3074]    [Pg.265]    [Pg.33]    [Pg.315]    [Pg.87]   


SEARCH



Charge Model

Charges, point

Point model

Point-charge model

Repulsive charge

Repulsive model

© 2024 chempedia.info