Abstract
Abstract The molecular mechanics simulation of the infrared absorption and Raman spectra of acetic acid in the solution or liquid phase has been carried out by using an empirically estimated force field which includes the equilibrium charges and the charge fluxes as the Coulomb potential parameters. The variation of the observed band widths among different normal modes has been taken into account by introducing the half band width parameters empirically assigned to individual internal coordinates. The half widths of more than 20 bands observed in the infrared absorption and the Raman spectra are well reproduced in terms of five half band width parameters. The thermodynamic properties and the structures of acetic acid monomer and dimer are successfully simulated. The overall features of the simulated spectra of acetic acid are in good agreement with the observed ones.
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