Please use this identifier to cite or link to this item:
- Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion
- Fed Univ Para
- Universidade Estadual Paulista (UNESP)
- Universidade de São Paulo (USP)
- Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.
- Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 668, n. 2-3, p. 109-112, 2004.
- Elsevier B.V.
- Gaussian basis sets
- CGHF method
- theoretical study
- vibrational structure
- hexaaquaaluminum(III) ion
- Acesso restrito
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.