The Journal of Light Scattering, Volume. 31, Issue 1, 38(2019)
Quantum Chemistry ab initio Study on Fine Structure and Raman-Active Molecular Vibration of Sodium Titanosilicates
Raman vibrational wavenumber and scattering activity of the sodium titanosilicates with various compositions were calculated by quantum chemistry ab initio calculation method.The effect of the local microscopic environment of the silicon-oxygen tetrahedron(SiO4) on the vibrational Raman wavenumbers was studied.Stress index of tetrahedron(SIT) was promoted and modifieded to analyze the symmetric stretching vibrational wavenumber of NBO(non-bridging oxygen), which appeared to increase linearly with the corresponding SIT in the high wavenumber range.Raman spectroscopy and 29Si NMR were applied to make the quantitative analysis of Na2TiSiO5 glass, and the spectral peak around 869 cm-1 was assigned to the symmetric stretching vibration of NBO of Q1 species of silicon-oxygen tetrahedron.
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HE Yingxia, YOU Jinglin, WANG Jian, MA Nan, WU Zhidong, YANG Yejin. Quantum Chemistry ab initio Study on Fine Structure and Raman-Active Molecular Vibration of Sodium Titanosilicates[J]. The Journal of Light Scattering, 2019, 31(1): 38
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Received: Sep. 20, 2018
Accepted: --
Published Online: Apr. 16, 2019
The Author Email: Yingxia HE (heyingxia0628@163.com)