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
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
关键词 ：
31.15.Ar ,
33.20.Fb ,
61.66.Fn
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.
Key words ：
31.15.Ar
33.20.Fb
61.66.Fn
出版日期: 2004-04-01
引用本文:
YOU Jing-Lin;JIANG Guo-Chang;HOU Huai-Yu;CHEN Hui;WU Yong-Quan;XU Kuang-Di. An Ab-Initio Calculation of Raman Spectra of Binary Sodium Silicates[J]. 中国物理快报, 2004, 21(4): 640-643.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2004/V21/I4/640
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2004, Vol. 21 
