Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method.

ABSTRACT: The paper illustrates the Activity Weighted Velocities (AWV) methodology to compute Vibrational Circular Dichroism (VCD) anharmonic spectra from Density Functional Theory (DFT) molecular dynamics. AWV calculates the spectra by the Fourier Transform of the time correlation functions of velocities, weighted by specific observables: the Atomic Polar Tensors (APTs) and the Atomic Axial Tensors (AATs). Indeed, AWV shows to correctly reproduce the experimental spectra for systems in the gas and liquid phases, both in the case of weakly and strongly interacting systems. The comparison with the experimental spectra is striking especially in the fingerprint region, as demonstrated by the three benchmark systems discussed: (1S)-Fenchone in the gas phase, (S)-(-)-Propylene oxide in the

SUBMITTER: Galimberti DR 

PROVIDER: S-EPMC9558311 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature