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

HE Yingxia*, YOU Jinglin, WANG Jian, MA Nan, WU Zhidong, and YANG Yejin
Author Affiliations
  • [in Chinese]
  • show less

    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.

    Tools

    Get Citation

    Copy Citation Text

    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

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category:

    Received: Sep. 20, 2018

    Accepted: --

    Published Online: Apr. 16, 2019

    The Author Email: Yingxia HE (heyingxia0628@163.com)

    DOI:10.13883/j.issn1004-5929.20190106

    Topics