Ab initio molecular dynamics of liquid carbon disulphide

An ab initio molecular dynamics study has been made of molecular liquid CS2 using a density functional approach in the quasi-local 'generalized gradie nt approach' (GGA). Various aspects of the liquid at a microscopic level ha ve been investigated including dynamic effects on structure such as velocit y autocorrelation functions, vibrational modes and position and angular cor relation functions. Results are presented on the molecular electronic struc ture at finite temperature, including the fluctuating molecular dipole mome nt and its relationship to atomic position and normal modes. Although the G GA is explicitly incapable of describing non-local exchange-correlation eff ects which are conventionally believed to be important in this system, thes e results are nevertheless in good agreement with experiment.