Calculation of crystal and molecular structures of carbon disulfide CS2

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.