A molecular orbital calculation of the charge distribution of CS₂

Lattice dynamics of crystalline carbon disulphide—revisited

“…(1) the assumed molecular quadrupole moment is more than double the largest value to be found in the literature [6][7][8][9] ; (2) the inclination of the dipoles at 20 ° to the molecular axis, although conforming to crystal symmetry is at variance with the view that CS~ forms a molecular crystal in which individual molecules differ little in their properties from those in the free state ; (3) the C-C potential is inverted from the usual form (but see the discussion on ' potential functions ') ; (4) there are small regions of unstable motion (imaginary frequency values) close to (but not including) the Brillouin zone centre. These objections suggest the model should not be taken too seriously.…”

“…Since these findings parallel those made when using the TM potentials the inevitable conclusion seems to be that well equilibrated lattice dynamical models of CS 2 corresponding to the measured zone centre translational and rotational frequencies are incompatible with the PDT crystal parameter values. This is true at least of models in which the atom-atom interaction potential functions are of simple Lennard-Jones or Buckingham types and molecular quadrupole moment magnitudes are within the range indicated in the literature [6][7][8][9].…”