rraman.getRamanSpectrum

rraman.getRamanSpectrum(wn, iEL, RMg, nquanta, sigmaR, dw=10.0, alpha=0)

Convenience function to calculate the Raman spectrum. The spectrum is scattered power per infinitesimal frequency normalized to incident power times molecular density (cm-3) times path length (cm). See Myers, Chem. Phys. 180, 215 (1994), Eq. 7 for details.

Parameters:

• wn (array) – Wavenumber axis (Stokes shift, not electronic).
• iEL (int) – Index into sigmaR corresponding to the pump energy of the laser.
• RMg (array) – Ground state Raman frequencies
• nquanta (array) – M x N array containing the quanta of the N possible Raman modes for the M Raman lines to calculate. Use numpy.identity() to just calculate the fundamentals. Possible values are 0, 1, 2.
• sigmaR (array) – Array of M Raman cross sections that have been calculated by getCrossSections() (in A**2 / molec).
• dw (float) – Phenomenological FWHM linewidth of the Raman lines in cm-1 (default = 10 cm-1).
• alpha (float) –

  Line shape parameter to be used for the Raman spectrum:

  • 1 = Gaussian
  • 0 = Lorentzian (default)

Returns:

Calculated Raman spectrum (same shape as wn).