Ground State Properties of Hg2. 2. A Quantum Monte Carlo Study

Abstract

We have carried out variational and pure diffusion quantum Monte Carlo calculations for the Hg atom and the Hg2 molecule. In the case of the Hg atom we have calculated valence correlation energies for relativistic and nonrelativistic 20-valence-electron pseudopotentials. The results are compared with those of conventional ab initio methods. For the Hg2 molecule we have used a 2-valence-electron pseudopotential together with a core-polarization potential. The resulting ground state potential energy curve agrees well with curves derived from configuration interaction calculations. Jastrow factors were found to be an efficient method to describe electron correlation in these systems.