Fig. 4: Temperature dependence of FAbulA results using the SSCHA method for myristic acid.
From: Fast prediction of anharmonic vibrational spectra for complex organic molecules
a Balls and sticks representation of the myristic acid molecule with the associated atom nomenclature. b Comparison between predicted (blue curve) and measured (green) Raman spectrum of the myristic acid molecule. Experimental data of crystalline myristic acid are taken from ref. 37, while predictions are obtained via FAbulA with the SSCHA method. The frequencies of the two low-frequency vibrational modes of higher intensity are reported together with the corresponding atomic motion. c Comparison between experimental (left) and predicted (right) behaviors of the vibrational modes in the spectral region 850–950 cm−1 as a function of temperature. The experimental spectrum of crystalline myristic acid data is taken from Miranda et al.22. Atomic motions of the three observed peaks are shown together with their assigned modes.
