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Charges and bond energies in the analysis of quantum chemistry calculations
Author(s) -
Hall G. G.
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.560090835
Subject(s) - wave function , molecule , charge (physics) , bond energy , dipole , bond length , quantum chemistry , ab initio , quantum , point particle , point (geometry) , computational chemistry , physics , chemistry , statistical physics , atomic physics , quantum mechanics , mathematics , supramolecular chemistry , geometry
It is shown that a point charge model, supplemented by point dipoles and multipoles, can be defined for most molecular wave functions as a form of population analysis which has immediate physical significance. By analysing the calculated total energies of a set of related molecules the concept of the bond energy of a heteropolar bond can be defined. A comparison between these and the corresponding quantities derived from experimental hydrogenation energies shows much better agreement than might have been expected from the correlation energies. These are two examples of the kind of theoretical analysis of ab initio calculations that is now urgently needed to obtain the maximum return from the computer investment.