Abstract
The self-consistent mean field hypernetted-chain (SCMF/HNC) approxn. of classical statistical mechanics is used to calc. the pair distributions which define the mol. order at the two-particle level. This theory is applied to pure deuterated acetonitrile and to a 0.4 M cryptates K+222/ClO4- soln. in deuterated acetonitrile. The cross-sections of the coherent neutron scattering are calcd. for ...
Abstract
The self-consistent mean field hypernetted-chain (SCMF/HNC) approxn. of classical statistical mechanics is used to calc. the pair distributions which define the mol. order at the two-particle level. This theory is applied to pure deuterated acetonitrile and to a 0.4 M cryptates K+222/ClO4- soln. in deuterated acetonitrile. The cross-sections of the coherent neutron scattering are calcd. for both systems and compared to exptl. data. The mol. architectures in the liq. state which are predicted by theory are compared to those obsd. in the crystal phases or deduced from a two-particle energy minimization. The combined effects of the many-body correlations and of the shape and charge distribution anisotropies of the acetonitrile mols. are emphasized.
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