where Q represents the normal mode of the H2 vibration, and 𝑇 ̂𝑛𝑢𝑐𝑙 and 𝑉 ̂𝑛𝑢𝑐𝑙 are kinetic and potential energy operators, respectively. The potential energy function was evaluated by fitting single-point energies (obtained from the unrelaxed scan of bond lengths of the H2 adsorbed to the MOF) with a sixth-order polynomial. The coefficients obtained were then employed to construct the effective Hamiltonian of the system, expressed as: