Detailed intermolecular structure of molecular liquids containing slightly distorted tetrahedral molecules with C3v symmetry: Chloroform, bromoform, and methyl-iodide

• DOI: 10.1063/1.3517087
• Publication Date: 2011-01-28T14:30:16Z
• Authors: Szilvia Pothoczki; László Temleitner; László Pusztai
• Keywords: Bromoform; Tetrahedron; Molecular symmetry

Analyses of the intermolecular structure molecular liquids containing slightly distorted tetrahedral molecules CXY3-type are described. The process is composed determination several different distance-dependent orientational correlation functions, including ones that introduced here. As a result, complete classification could be provided for CXY3 liquids, namely liquid chloroform, bromoform, and methyl-iodide. In present work, calculations have been conducted on particle configurations resulting from reverse Monte Carlo computer modeling: these arrangements advantage they fully consistent with factors neutron x-ray diffraction measurements. It has established as separation between neighboring increases, dominant mutual orientations change face-to-face to edge-to-edge, via edge-to-face arrangements. Depending actual liquid, geometrical elements (edges faces tetrahedra) were found contain atoms. From set studied here, methyl-iodide was easiest describe basis pure steric effects (molecular shape, size, density) chloroform seems furthest away corresponding “flexible fused hard spheres” like reference system.