Artículos de revistas
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
Fecha
2003-04-25Registro en:
Journal of Molecular Structure: THEOCHEM, v. 624, p. 153-157.
0166-1280
10.1016/S0166-1280(02)00774-1
WOS:000182170700019
2-s2.0-0037466285
Autor
Universidade Estadual Paulista (Unesp)
Universidade de São Paulo (USP)
Universidade Federal do Pará (UFPA)
Cooperativa Centro de Educação Cientı́fica e Empreendedora da Amazônia
Institución
Resumen
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion. The 16s, 16s 10p, and 24s17p13d GTF basis sets were contracted to [4s] for H atom, [6s4p], and [9s6p3d] for O2- and Cr3+, respectively, by Dunning's scheme. For Cr3+, the [9s6p3d] basis set was enriched with f polarization function and used in combination com [4s] and [6s4p] in the study of our interest. The results obtained in this report show that the contracted GTF basis sets used are a useful alternative for the theoretical interpretation of Raman spectrum of hexaaquachromium(III) ion and that GCHF method is an effective alternative to selection of GTF basis sets for theoretical study of vibrational properties of poliatomic species. © 2003 Elsevier Science B.V. All rights reserved.