Computer simulation of some spectral properties of liquid acetone

Abstract

Computer simulation is used to produce a number of correlation functions and correlation times for liquid acetone at 293 K, 1 bar. These are compared with data from a range of techniques, including dielectric relaxation, far-infrared, infrared and Raman spectroscopy, depolarised Rayleigh scattering, spin–spin n.m.r. relaxation (both inter- and intra-molecular), Rayleigh wing ‘power spectra’, electro-optic and optical Kerr effect, resonance Raman spectroscopy and more specialised electro-optical techniques. The pattern of information from the computer simulation is similar, in general, to that from the spectroscopic measurements. There are some inconsistencies, namely in the n.m.r. translational correlation time and in the Raman CO stretch correlation time. The simulation technique is used to produce elements of the rototranslational correlation matrix for acetone in the moving frame of reference.