Pictorial intuition of the correlation between structure and .properties in liquid solutions: acetonitrile as a strongly structured solvent of dissociated ions

摘要

The self-consistent mean field hypernetted-chain (SCMF/HNC) approximation of classical statistical mechanics is ltd to calculate the pair distributions which define the molecular order at the two-particle level. This theory is applied to jrc deuterated acetonitrile and to a 0.4 M cryptates K+222/C104 solution in deuterated acetonitrile. The cross-sections te coherent neutron scattering are calculated for both systems and compared to experimental data. The molecular Itchtaures in the liquid state which are predicted by theory are compared to those observed in the crystal phases or (educed from a two-particle energy minimization. The combined effects of the many-body correlations and of the shape fld charge distribution anisotropies of the acetonitrile molecules are emphasized.