Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
Carregando...
Arquivos
Fonte externa
Fonte externa
Data
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Elsevier B.V.
Tipo
Artigo
Direito de acesso
Acesso restrito
Arquivos
Fonte externa
Fonte externa
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.
Descrição
Palavras-chave
electronic properties of high tridymite, IR Spectrum of high tridymite, generator coordinate HF method
Idioma
Inglês
Citação
Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 464, n. 1-3, p. 15-21, 1999.
