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

Abstract

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 3p z orbital of S ( 3P) and the 6s orbital of Pt ( 3D).