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The Transferability of Raman Tensors of Isolated Molecules to Crystals – Application to the Computation of Relative Intensities of the Internal Modes of SO 4 –– in K 2 SO 4 Crystal
Author(s) -
Montero S.
Publication year - 1974
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220650111
Subject(s) - raman spectroscopy , transferability , crystal (programming language) , molecule , raman scattering , computation , function (biology) , molecular physics , crystallography , ion , chemistry , materials science , physics , optics , mathematics , organic chemistry , statistics , logit , computer science , programming language , algorithm , evolutionary biology , biology
A general group theoretical method for the construction of the Raman tensors of crystals as a function of the crystallographic data and the Raman tensors of the ‘free’ molecules or ions of the crystal is presented. In a first application of this method, the Raman tensors of all internal modes of K 2 SO 4 were calculated. The relative intensities derived from the computed tensors showed a satisfactory agreement with the measured integrated intensities of the Raman spectra as obtained on oriented K 2 SO 4 crystals.