Lithium bromide in acetonitrile: thermodynamics, theory, and simulation

A variety of methods was used for the study of lithium bromide solns. in acetonitrile yielding by their combination reliable information on different levels of approxn. Osmotic coeffs. based on precise vapor pressure measurements are reproduced by CM (chem. model) and HNC (hypernetted chain) calcns. and by BD (brownian dynamics) simulations. The results of neutron scattering expts. are treated with the help of HNC and BD methods. Hartree-Fock calcns. on isolated LiBr pairs and solvated lithium ions yield reliable distances and reveal the geometry of the lithium solvation sphere