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A semiempirical formulation for the study of molecular interactions
Author(s) -
Fraga Serafin
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030307
Subject(s) - attraction , dipole , range (aeronautics) , electrostatics , electrostatic interaction , computational chemistry , benzene , a priori and a posteriori , chemical physics , chemistry , interaction energy , statistical physics , thermodynamics , materials science , physics , molecule , organic chemistry , philosophy , linguistics , epistemology , composite material
The coefficients of a 1/ R expansion (containing long‐range electrostatic interaction, medium‐range electrostatic‐induced dipole attraction, short‐range dispersive attraction, and very short overlap interaction terms) have been determined, within a semiempirical approach, from the results of a priori calculations. The formulation has been applied to the study of the stable conformations of benzene complexes.