Derivation of and comments on Bonaccorsi-Scrocco-Tomasi potentials for electrophilic additions
- 15 March 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (6) , 2477-2479
- https://doi.org/10.1063/1.1681386
Abstract
The Bonaccorsi‐Scrocco‐Tomasi electrostatic potential fields in molecules are shown to have the same form as potential surfaces derived by assuming that the Hellmann‐Feynman force theorem holds for a rigid atom interacting with the rigid molecule. By using the Anderson‐Parr theory of vibrational force constants, which assumes the same interaction model, the analytic form of corrections which make a Bonaccorsi‐Scrocco‐Tomasi potential exact near equilibrium in a diatomic molecule is shown to be proportional to |Rα|−1, where Rα is the position of nucleus α.Keywords
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