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

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2003-04-25

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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.

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Contracted basis sets, Generator coordinate Hartree-Fock method, GTF basis sets, Theoretical interpretation of the Raman spectrum, Vibrational properties of molecular species, chromium, hexaaquachromium, hydrogen, unclassified drug, electronics, polarization, Raman spectrometry, vibration

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Inglês

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Journal of Molecular Structure: THEOCHEM, v. 624, p. 153-157.

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http://hdl.handle.net/11449/67267

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Araraquara - IQAR - Instituto de Química

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