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Atomic Charges in the Quadrupole Solvation Energy Calculations
Author(s) -
Dos̆enMićović Ljiljana
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.540070415
Subject(s) - solvation , quadrupole , dipole , chemistry , atomic physics , bond energy , field (mathematics) , computational chemistry , physics , molecule , mathematics , organic chemistry , pure mathematics
Abstract A procedure is described and tested for the use of atomic charges instead of bond dipole moments in the calculations, based on the reaction field theory, of quadrupole term of the solvation energy.