Abstract
Approximating its surface with Ptn (n =1–4) cluster, the singlet state potential surface for the dissociation and absorption of H2 molecule on the Pt surface is studied at the RHF/LANL2DZ level. For Pt1-Pt3, it is not possible to find the potential surface for the dissociation and absorption of H2 molecule. On the other hand, the potential surface for the dissociation and absorption of H2 molecule is found with the tetrahedral Pt4 cluster. At least four Pt atoms are necessary to represent the the dissociation and absorption of H2 molecule.
