AB initio molecular orbital study on the vibrational spectra of silicate glasses
1987; Elsevier BV; Volume: 95-96; Linguagem: Inglês
10.1016/s0022-3093(87)80114-x
ISSN1873-4812
Autores Tópico(s)High-pressure geophysics and materials
ResumoThe vibrational spectra related to the SiO4 units have been non-empirically calculated, in order to simulate the effect of incorporation of non-bridging oxygens into silica network. Harmonic frequencies and force constants have been calculated for the silicate anion model clusters in silica, disilicate, metasilicate, pyrosilicate and orthosilicate composition by ab initio molecular orbital method using STO-3G basis set at Hartree-Fock SCF level. The calculation showed that the totally symmetric Si-O stretching vibrations of SiO4 tetrahedra shifted to lower wavenumbers with increasing number of nonbridging oxygens.
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