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Molecular associations: Values of the expansion parameters for new classes of atoms
Author(s) -
Sordo J. A.,
Fraga S.
Publication year - 1986
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.540070107
Subject(s) - zwitterion , dimer , computational chemistry , statistical physics , chemistry , mathematics , physics , molecule , organic chemistry
Expansion parameters, for use in a 1/ R expansion developed at this laboratory for the study of molecular interactions, have been determined for new classes of atoms. Test calculations with these new parameters have yielded very satisfactory results for the glycine zwitterion, in dimer form and solvated, confirming the goodness of the parameters and the appropriateness of the formulation.