| Abstract: | The technique of second-order difference neutron scattering with hydrogen/deuterium isotopic substitution has been used to measure the intermolecular structural correlations in pure liquid tertiary butanol. The newly developed technique of empirical potential structure refinement has been used to perform a detailed structural analysis of the resulting partial distribution functions, providing a means by which a full set of interatomic partial distribution functions consistent with the experimental data can be extracted. A comparison with our experimental results is made for a Monte Carlo model produced using fixed potentials as in earlier simulations of this alcohol system, and for the model which results from our procedure. The results suggest that the extent of intermolecular hydrogen bonding, although significant, is less dominant than generally accepted. |
