Interaction potential

The potential energy surface applied in the simulations depends on the parametrisation of the H2$-$carbon potential. Because it is playing key role in the calculations, its accuracy is of great importance. On the other hand, the most widely used parametrisations of the potential are based on empirical data. The parameters fitted to experimental data are expected to underestimate the ground state interaction, therefore this chapter is concerned with the evaluation of parameters based on first principle calculations.