Derivation of and comments on BonaccorsiScroccoTomasi potentials for electrophilic additions
Abstract
The BonaccorsiScroccoTomasi electrostatic potential fields in molecules are shown to have the same form as potential surfaces derived by assuming that the HellmannFeynman force theorem holds for a rigid atom interacting with the rigid molecule. By using the AndersonParr theory of vibrational force constants, which assumes the same interaction model, the analytic form of corrections which make a BonaccorsiScroccoTomasi potential exact near equilibrium in a diatomic molecule is shown to be proportional to R_{α}^{1}, where R_{α} is the position of nucleus α.
 Publication:

Journal of Chemical Physics
 Pub Date:
 March 1974
 DOI:
 10.1063/1.1681386
 Bibcode:
 1974JChPh..60.2477A