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Dipole tensor autocorrelation function

The IR and Raman spectra are calculated by Fourier transformation of the dipole and polarizability tensor autocorrelation functions, respectively. T3s-A classical expression for the infrared absorption coefficient ct(co) at frequency CO reads ... [Pg.182]

IR and Raman spectra are calculated by means of autocorrelation function of the dipole moment and of the polarizability tensor of the system. The characteristics of the spectra, shown in Fig. 6 and 7, are reported in Table IX. [Pg.279]

Vermiculite IR, Raman/MD (HF 3-21G /MP2 6-311G used for force-field development IR calculated from Fourier transformation of the autocorrelation function of the total dipole moment Raman spectra calculated from Fourier transformation of the autocorrelation function of the polarizability tensor 132... [Pg.89]

See other pages where Dipole tensor autocorrelation function is mentioned: [Pg.22]    [Pg.277]    [Pg.134]   
See also in sourсe #XX -- [ Pg.181 ]



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