期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 107, 期 2, 页码 80-89出版社
SPRINGER
DOI: 10.1007/s00214-001-0302-1
关键词
solvent effects; reaction field; boundary element inethods; surface charge distributions; surface dipole distributions
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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