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Ab‐initio potential energy functions for scattering from energy‐partitioned Ab‐initio SCF intermolecular energies plus dispersion
Author(s) -
Kaufman Joyce J.
Publication year - 2009
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.560240824
Subject(s) - ab initio , intermolecular force , ab initio quantum chemistry methods , chemistry , dispersion (optics) , computational chemistry , scattering , molecular physics , atomic physics , molecule , physics , quantum mechanics , organic chemistry
Ab‐initio intermolecular potential energy functions for scattering derived from separately fitting each term from energy‐partitioned ab‐initio SCF intermolecular calculations (plus dispersion) hold promise of being more accurate and more reliable than intermolecular potential energy functions fitted solely to total calculated ab‐initio SCF intermolecular energies (plus dispersion). This procedure also will permit the derivation of ab‐initio potential functions between much larger molecules than are customarily possible at present.