Study of Hydrogen molecule and Hydrogen molecular ion confined in C-60 fullerene

摘要

The ground state energies and electrons distribution of endohedrally confined Hydrogen molecule and Hydrogen molecular ion by a molecule of C-60 has been studied. We have used in our Diffusion Monte Carlo method study a familiar attractive shell model for C-60 cage. The variation of ground state energies and electron distribution due to the strength of attractive potential have been computed. The effects of small variation of nuclei distance and attractive shell thickness have also been studied.