DETERMINATION OF LENNARD-JONES POTENTIAL PARAMETERS OF LIQUID ETHYLIODIDE BY ANALYSIS OF THE X-RAY-SCATTERING INTENSITY USING STRUCTURE MODELING AND RISM CALCULATIONS

Liquid ethyliodide was studied by means of X-ray diffraction experiments in order to investigate which type of intermolecular interaction determines the structure of the liquid state. The X-ray diffraction studies of liquid ethyliodide were carried out at a wavelength of 1.54 angstrom. The data were corrected for polarization, absorption. Compton scattering and multiple scattering. The structure of the molecule was determined from the coherent distinct differential cross section. After subtraction of the intramolecular contribution a structure modelling technique was used to generate a model system which reproduces the intermolecular cross section. The computed pair correlation functions of the model system were simulated by RISM calculations based on Lennard-Jones interactions. The parameter values obtained by comparing the simulated atom pair correlation function with the model functions suggest the existence of strongly attractive interactions between the highly polarizable iodine atoms.