A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate

A new method is deduced to calculated 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 eigenfrequencies and eigenvectors of each tetrahedral unit;(iV) Raman intensity calculations 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 prtial Raman spectral line of each defined tetrahedral unit and finally the envelope.