KUNZ, W and BARTHEL, J and KLEIN, L and CARTAILLER, T and TURQ, P and REINDL, B (1991) LITHIUM BROMIDE IN ACETONITRILE - THERMODYNAMICS, THEORY, AND SIMULATION. JOURNAL OF SOLUTION CHEMISTRY, 20 (9). pp. 875-891. ISSN 0095-9782,
Full text not available from this repository.Abstract
A variety of methods has been used for the study of lithium bromide solutions in acetonitrile yielding by their combination reliable information on different levels of approximation. Osmotic coefficients based on precise vapor pressure measurements are reproduced by CM (chemical model) and HNC (hypernetted chain) calculations and by BD (brownian dynamics) simulations. The results of neutron scattering experiments are treated with the help of HNC and BD methods. Hartree-Fock calculations on isolated LiBr pairs and solvated lithium ions yield reliable particle distances and reveal the geometry of the lithium solvation sphere.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AQUEOUS ELECTROLYTE-SOLUTIONS; VAPOR-PRESSURE MEASUREMENTS; BROWNIAN DYNAMICS; TETRAALKYLAMMONIUM SALTS; 1-1 ELECTROLYTES; MODEL; METHANOL; OSMOTIC COEFFICIENT; LITHIUM BROMIDE; ACETONITRILE; ASSOCIATION CONSTANT; ION PAIRS; HYPERNETTED CHAIN EQUATION; BROWNIAN DYNAMICS SIMULATION; ABINITIO CALCULATIONS |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:46 |
| URI: | https://pred.uni-regensburg.de/id/eprint/54896 |
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