Ab initio molecular dynamics of liquid carbon disulphide

Abstract

An ab initio molecular dynamics study has been made of molecular liquid CS2 using a density functional approach in the quasi-local ‘generalized gradient approach’ (GGA). Various aspects of the liquid at a microscopic level have been investigated including dynamic effects on structure such as velocity autocorrelation functions, vibrational modes and position and angular correlation functions. Results are presented on the molecular electronic structure at finite temperature, including the fluctuating molecular dipole moment and its relationship to atomic position and normal modes. Although the GGA is explicitly incapable of describing non-local exchange-correlation effects which are conventionally believed to be important in this system, these results are nevertheless in good agreement with experiment.