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Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters
Author(s) -
Dykstra Clifford E.
Publication year - 1988
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.540090506
Subject(s) - multipole expansion , intermolecular force , range (aeronautics) , molecule , chemical physics , quantum , chemistry , molecular physics , materials science , computational chemistry , atomic physics , physics , quantum mechanics , composite material
Electrical interactions between molecules are important effects in weak and long‐range attractions. With quantum mechanical techniques now capable of yielding values of all multipole polarizabilities, hyperpolariabilities, and beyond, exhaustive treatment of electrical interaction is no longer out of the question. An efficient computational strategy is presented for the evaluation of electrical interaction energies to any desired level for small, medium, and large (ca. 100 molecules) clusters. With incorporation of repulsive, hard‐wall potentials, global surfaces may be examined. Example calculations are presented.