The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S (3P) and Pt (3D) atoms, respectively. Theses basis sets are contracted to [13s10p] and [19s13p9d5f] through of Dunning's segmented contraction scheme and are enriched with d and g polarization functions, [13s10p1d] and [19s13p9d5f1g]. Finally, the [19s13p9d5f1g] basis set to Pt (3D) was supplemented with s and d diffuse functions, [20s13p10d5f1g], and used in combination with [13s10p1d] to study the effects of adsorption of S (3P) atom on a Pt (3D) atom belonged to infinite Pt (200) surface. Atom-atom overlap population, bond order, and infrared spectrum of [Pt-S]2− were calculated properties and were carried out at Hartree-Fock-Roothaan level. The results indicate that the process of adsorption of S (3P) on Pt (3D) in the infinite Pt (200) surface is mainly caused by a strong contribution of σ between the 3pz orbital of S (3P) and the 6s orbital of Pt (3D).