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. Author manuscript; available in PMC: 2006 Jul 24.
Published in final edited form as: J Phys Chem Solids. 2005 Dec;66(12):2250–2256. doi: 10.1016/j.jpcs.2005.09.075

Fig. 2.

Fig. 2.

Measured and predicted Fe vibrational spectra for Fe(TPP)(1-MeIm)(CO). Upper scale: Measured excitation probability S(v̄) with error bars. Lower scale: One-phonon contribution predicted by DFT. The red bars represent the relative areas of the individual 8 cm-1 FWHM Gaussian contributions to the solid curve, calculated from Eq. 2.