dc.contributor | Fed Univ Para | |
dc.contributor | Universidade Estadual Paulista (Unesp) | |
dc.contributor | Universidade de São Paulo (USP) | |
dc.date.accessioned | 2014-05-20T15:24:27Z | |
dc.date.available | 2014-05-20T15:24:27Z | |
dc.date.created | 2014-05-20T15:24:27Z | |
dc.date.issued | 2005-03-07 | |
dc.identifier | Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 716, n. 1-3, p. 89-92, 2005. | |
dc.identifier | 0166-1280 | |
dc.identifier | http://hdl.handle.net/11449/35057 | |
dc.identifier | 10.1016/j.theochem.2004.10.080 | |
dc.identifier | WOS:000227966200012 | |
dc.description.abstract | The scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) 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 [19s13p9d5flg]. Finally, the [19s13p9d5f1g] basis Set to Pt ((3)D) was supplemented with s and d diffuse functions, [20s13p10d5flg], and used in combination with [13s10p1d] to study the effects of adsorption of S ((3)D) atom on a pt ((3)D) 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 ((3)P) on pt ((3)D) in the infinite Pt (200) surface is mainly caused by a strong contribution of sigma between the 3p(z) orbital of S ((3)P) and the 6s orbital of pt ((3)D). (c) 2004 Elsevier B.V. All rights reserved. | |
dc.language | eng | |
dc.publisher | Elsevier B.V. | |
dc.relation | Journal of Molecular Structure: THEOCHEM | |
dc.rights | Acesso restrito | |
dc.source | Web of Science | |
dc.subject | Gaussian basis sets | |
dc.subject | contracted basis sets | |
dc.subject | GCHF method | |
dc.subject | adsorption of sulfur on platinum | |
dc.subject | surface process | |
dc.title | 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 | |
dc.type | Artículos de revistas | |