Calculation of crystal and molecular structures of carbon disulfide CS2.

@article{Thiery2005CalculationOC,
  title={Calculation of crystal and molecular structures of carbon disulfide CS2.},
  author={M Thiery and Claude R{\'e}rat},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 4},
  pages={
          44503
        }
}
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… CONTINUE READING

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