Krienke, Hartmut and Fischer, Ralph and Barthel, Josef (2002) Ion solvation in nonaqueous solvents on the Born-Oppenheimer level. JOURNAL OF MOLECULAR LIQUIDS, 98-9: PII S0167-. pp. 329-354. ISSN 0167-7322
Full text not available from this repository.Abstract
The description of solvation and association processes requires information on the structure of solvents and solutions based on molecular interaction models which include estimation of the dielectric constant of the solvent as well as a satisfactory description of the ionic solvation shells. Interaction site models and Monte Carlo (MC) simulations as well as molecular integral equation theories are used for the calculation of structural, thermodynamic and dielectric properties of polar and polarizable liquids, and solvation of alkali and halide ions based on spatial molecular distribution functions. (C) 2002 Elsevier Science B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR ORNSTEIN-ZERNIKE; HYPERNETTED-CHAIN APPROXIMATION; MONTE-CARLO SIMULATIONS; ELECTROLYTE-SOLUTIONS; LIQUID ACETONITRILE; ACTIVITY-COEFFICIENTS; DYNAMICS SIMULATION; METHYLENE-CHLORIDE; DIPOLE INTERACTION; INTEGRAL-EQUATION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Oct 2021 06:17 |
| Last Modified: | 27 Oct 2021 06:17 |
| URI: | https://pred.uni-regensburg.de/id/eprint/40343 |
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