Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion

Abstract

Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree–Fock (GCHF) method for H( 2S), O 2−( 1S), and Cr 3+( 4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion. The 16s, 16s10p, and 24s17p13d GTF basis sets were contracted to [4s] for H atom, [6s4p], and [9s6p3d] for O 2− and Cr 3+, respectively, by Dunning's scheme. For Cr 3+, 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.