Abstract： A new method is deduced to calculate the Raman spectra of vitreous or molten silicate. This method includes five steps: (i) molecular dynamics simulation to generate thousands of vitreous or molten configurations in equilibrium; (ii) decomposing the configurations into five kinds of defined tetrahedral units; (iii) normal vibrational analysis with Wilson's GF matrix method for the eigen frequencies and eigen vectors of each tetrahedral unit; (iv) Raman intensities calculation for each vibrational mode by utilizing the electro-optical parameter method and bond polarizability model; (v) accumulating the data of frequencies and corresponding intensities to form the partial Raman spectral line of each defined tetrahedral unit and finally the envelope.
WU Yong-Quan;JIANG Guo-Chang;YOU Jing-Lin;HOU Huai-Yu;CHEN Hui. A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate[J]. 中国物理快报, 2002, 19(12): 1880-1883.
WU Yong-Quan, JIANG Guo-Chang, YOU Jing-Lin, HOU Huai-Yu, CHEN Hui. A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate. Chin. Phys. Lett., 2002, 19(12): 1880-1883.
2002, Vol. 19 
