Abstract
AbstractAn analysis of the vibrational circular dichoism (VCD) and Raman optical activity (ROA) of two medium‐sized molecules, alpha‐pinene and beta‐pinene, was performed using the second‐order perturbative PT2 method. We calculated the intensity (I in ) using the differential cross section. We reproduce mid‐IR spectra by generalized vibrational PT2 (GVPT2), where the GVPT2 approach has been applied to calculate both vibrational band wavenumbers and intensities to determine anharmonic effects on the spectral shape, adding combination bands to fundamental transition bands. Furthermore, the comparison with experimental spectra for both the band positions and the intensity pattern, our calculation, was evaluated.
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