Molecular-orbital and molecular-dynamics study of mercury

A potential curve and spectroscopic constants of (Formula presented) were calculated using multireference single- and double-excitations configuration interaction calculations, where (Formula presented) and (Formula presented) electrons were correlated. The calculated constants were consistent with experimental data. Using the potential curves of (Formula presented) we performed molecular-dynamics (MD) calculations to identify the melting point of mercury. A characteristic feature of liquid metal, cooperative motion, was observed in the MD calculations. On the other hand, MD calculations using a Lennard-Jones potential gave the cooperative motion only in very short time intervals (Formula presented).