Orientation correlation of neopentane molecules in liquid state through available diffraction data

Abstract

The orientation correlation model proposed by Misawa [J. Chem. Phys. 91 (1989) 5648] for liquid carbon tetrachloride reproduce remarkably well the intermolecular part of the available X-ray diffraction data of liquid neopentane [J. Chem. Phys. 70 (1979) 299]. This is far more superior than the simple Apollo model [Molec. Phys. 20 (1971) 881] which was used for nearest neighbor orientation correlations in simple tetrahedral molecular liquids and was applied by Rao and Joarder [J. Phys. C (Sol. State) 14 (1981) 4745] to liquid neopentane. The calculated radial distribution function too strongly supports the view. The partial structures and pair distribution functions (PDF) are calculated on Misawa's orientation correlation model. The PDF's are compared with those obtained through reference interaction site model and Monte Carlo simulation calculations [Discuss. Faraday Soc. 66 (1978) 39; Molec. Phys. 45 (1982) 1193] and results are discussed.