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An Ab-Initio Calculation of Raman Spectra of Binary Sodium Silicates |
| YOU Jing-Lin;JIANG Guo-Chang;HOU Huai-Yu;CHEN Hui;WU Yong-Quan;XU Kuang-Di |
| Shanghai Enhanced Laboratory of Ferro-metallurgy, Shanghai University, Shanghai 200072 |
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| Cite this article: |
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YOU Jing-Lin, JIANG Guo-Chang, HOU Huai-Yu et al 2004 Chin. Phys. Lett. 21 640-643 |
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Abstract Raman spectra of binary sodium silicates are calculated by self-consistent field (SCF) molecular orbital ab initio calculation of the quantum chemical method with several poly silicon-oxygen tetrahedral model clusters when both the basis sets of 6-31G and 6-31G(d) are applied. The symmetric stretching vibrational frequency of non-bridging oxygen in a high frequency range and its Raman optical activity and scattering cross section are deduced and analysed. The correlation between this vibrational Raman shift and its microscopic environment of the silicon--oxygen tetrahedron is found based on interior stress of configuration, which depends on the connecting topology of adjacent silicon-oxygen tetrahedra (SiOT). A newly established empirical stress index of tetrahedron is introduced to elucidate the above relationship.
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| Keywords:
31.15.Ar
33.20.Fb
61.66.Fn
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Published: 01 April 2004
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