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MICROSCOPIC THEORY OF SOLVATION DYNAMICS IN DIPOLAR LIQUIDS

TitleMICROSCOPIC THEORY OF SOLVATION DYNAMICS IN DIPOLAR LIQUIDS
Publication TypeJournal Article
Year of Publication1993
AuthorsChandra, A, Wei, DQ, Patey, GN
JournalJournal of Chemical Physics
Volume99
Pagination4926-4931
Date PublishedOct
Type of ArticleArticle
ISBN Number0021-9606
KeywordsCOMPUTER-SIMULATION, DIELECTRIC-CONSTANT, ELECTROSTATIC SYSTEMS, FLUID, ION SOLVATION, MOLECULAR LIQUIDS, PERIODIC BOUNDARY-CONDITIONS, relaxation, SOLVENT
Abstract

A self contained microscopic theory is described for ion solvation dynamics in dipolar fluids. The theory takes account of inertial and non-Markovian effects which are of critical importance for the fast initial phase of the relaxation of the ion-solvent energy. The theory also includes diffusional effects important at long times. The results obtained are shown to be in good agreement with recent computer simulation studies of ions in Stockmayer solvents.

URL<Go to ISI>://A1993LY60300004