Premium
Intermolecular interactions: Elaboration on an additive procedure including an explicit charge‐transfer contribution
Author(s) -
Gresh N.,
Claverie P.,
Pullman A.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290110
Subject(s) - intermolecular force , lone pair , hydrogen bond , computation , chemistry , charge (physics) , computational chemistry , chemical physics , transfer (computing) , electrostatics , interaction energy , statistical physics , thermodynamics , molecular physics , atomic physics , physics , molecule , quantum mechanics , mathematics , organic chemistry , algorithm , parallel computing , computer science
An additive procedure is derived for the computation of intermolecular interactions, in which an explicit expression for the charge‐transfer energy contribution E CT is implemented. In the total interaction energy,\documentclass{article}\pagestyle{empty}\begin{document}$$ \Delta E = E_{{\rm MTP}} + E_{{\rm pol}} + E_{{\rm CT}} + E_{{\rm disp}} + E_{{\rm rep}}, $$ \end{document}the electrostatic terms E MTP and E pol are calculated as in our previous treatment. The dispersion contribution is calibrated by reference to variation‐perturbation computations on model systems and the repulsion contribution is computed as a sum of bond—bond, bond—lone pair, and lone pair—lone pair interactions. Tests of the procedure are given for representative hydrogen‐bonded systems.