The interaction induced spectra of liquid CS₂

Abstract

The spectral lineshapes corresponding to the symmetry forbidden spectra of CS₂ (the far infrared spectrum, and the infrared and Raman spectra of the g- and u- symmetry modes, respectively) were calculated from a computer simulation of the liquid at three state points. A multipole expansion was used to obtain the dependence of the interaction induced dipole moments and polarizabilities on the molecular coordinates. The intensities and shapes calculated for the lines are here compared with experimental data, the agreement is found to be good. Intermediate quantities calculated in the simulation are used to test the ideas which have been used in the theoretical description of the spectra, given by Madden and Cox [1]. Their assumptions are generally well supported by the calculations.