Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
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Data
1999-05-18
Autores
Jardim, I. N.
Treu, O.
Martines, MAU
Davolos, Marian Rosaly [UNESP]
Jafelicci, M.
Pinheiro, J. C.
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Editor
Elsevier B.V.
Resumo
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the numerical integration range of the GCHF is shown. The Gaussian basis sets are contracted to [6s4p] O atom and [8s5p] Si atom by the Dunning's segmented contraction scheme. To evaluate the quality of our contracted [6s4p] and [8s5p] bases in molecular calculations we accomplish calculations of total and orbital energies in the Hartree-Fock-Roothaan method for O-2 and SiO molecules. We compare the results obtained with the our (14s 8p) and (17s 11p) bases sets with the of 6-311G basis and with values from the literature. The addition of one d polarization function in the silicon basis and its utilization with the basis for oxygen leads to the calculation of electronic properties and IR Spectrum of high tridymite in space group D-3d. (C) 1999 Elsevier B.V. B.V. All rights reserved.
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Palavras-chave
electronic properties of high tridymite, IR Spectrum of high tridymite, generator coordinate HF method
Como citar
Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 464, n. 1-3, p. 15-21, 1999.