For the plots of simulated IR and Raman spectra, pure Lorentzian band shapes were used with a band width (FWHM) of 10 cm−1. The vibrational modes were assigned by means of visual inspection using the GAUSS VIEW program [11]. The analysis for the vibrational modes of 2NAP is presented in some detail in order to better describe the basis for the assignments. From the basic theory of Raman scattering, Raman activities (si) calculated by GAUSSIAN 09W program has been converted to relative Raman intensities (Ii) using the following
For the plots of simulated IR and Raman spectra, pure Lorentzian band shapes were used with a band width (FWHM) of 10 cm−1. The vibrational modes were assigned by means of visual inspection using the GAUSS VIEW program [11]. The analysis for the vibrational modes of 2NAP is presented in some detail in order to better describe the basis for the assignments. From the basic theory of Raman scattering, Raman activities (si) calculated by GAUSSIAN 09W program has been converted to relative Raman intensities (Ii) using the following