Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 107, Issue 2, Pages 80-89Publisher
SPRINGER
DOI: 10.1007/s00214-001-0302-1
Keywords
solvent effects; reaction field; boundary element inethods; surface charge distributions; surface dipole distributions
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Alternative ways are examined for representing a reaction field to treat the important effects of long-range electrostatic interaction with a solvent in electronic structure calculations on the properties of a solute. Several extant boundary element methods for approximate representation of the solvent reaction field in terms of surface charge distributions are considered, and analogous new methods for approximate representation in terms of surface dipole distributions are introduced, Illustrative computational results are presented on representative small neutral and ionic solutes to evaluate the relative accuracy of various methods.
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