Calculation of crystal and molecular structures of carbon disulfide CS2

Abstract

Crystal and molecular structures of carbon disulfide CS(2) were investigated by molecular packing analysis with a computed dynamical model. This model includes thermal motions, molecular deformations, and anisotropic atomic repulsive interactions. Several crystalline structures with orthorhombic symmetry Cmca have been found by the calculation. The lowest energy structure agrees with the experimental one. The temperature dependence of the crystal structure parameters reproduces the general features and the particular increase with decreasing temperature of the lattice parameter c (and orientational angle psi) as determined by x-ray diffraction or neutron scattering experiments. The pressure behavior of the crystal structure parameters up to 12 GPa at room temperature is also correctly reproduced.

Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS2

“…In view of the above interesting observations, we choose yet another aggregate for many-body analysis to understand the importance of these L- and T-shaped interactions for holding two layers together in crystals. For this purpose we use the experimental crystal geometry [denoted as -cr] reported in references − . The structures of tertrameric and pentameric clusters [(CS 2 ) 4 -cr and (CS 2 ) 5 -cr] are directly taken from two consecutive layers of crystal − and (CS 2 ) 9 -cr as a combination of both (CS 2 ) 4 -cr and (CS 2 ) 5 -cr structure.…”

“…For this purpose we use the experimental crystal geometry [denoted as -cr] reported in references − . The structures of tertrameric and pentameric clusters [(CS 2 ) 4 -cr and (CS 2 ) 5 -cr] are directly taken from two consecutive layers of crystal − and (CS 2 ) 9 -cr as a combination of both (CS 2 ) 4 -cr and (CS 2 ) 5 -cr structure. The structures, monomer labeling, and contact distances of these clusters are shown in Figure .…”

“…The crystals of such linear molecules such as C 2 H 2 , CO 2 , CS 2 , N 2 O, OCS, etc. have been extensively and accurately studied experimentally since the 1960s. − However, ab initio studies of such crystals are limited to Hartree–Fock (HF) or density functional theory (DFT) with correlation or hybrid functionals in the available packages, with periodic boundary conditions. It is of interest to understand the intermolecular interactions that hold together the oligomers in the solid state.…”