MOLECULAR-DYNAMICS STUDY OF THE SPECTROSCOPIC PROPERTIES OF LIQUID BENZENE

A molecular dynamics (MD) simulation, which includes all degrees of fr eedom of atomic motion, has been performed to investigate several spec troscopic properties such as infrared and Raman spectra, permittivity, and refractive index of liquid benzene. Infrared and Raman spectra of liquid benzene were measured at room temperature, and these experimen tal results were compared with our MD simulated spectra. The simulated infrared spectra reproduced the four fundamental nu(11), nu(18), nu(1 9), and nu(20) bands, and the simulated Raman spectra reproduced the s even fundamental nu(1), nu(2), nu(6), nu(7), nu(8), nu(9), and nu(10) bands as expected from the selection rule. These simulated spectra wer e in good agreement with the observed ones in the frequency and relati ve intensity of fundamental vibrations of benzene. The nu(16) and nu(4 ) bands appeared in the simulated Raman spectra. These bands are excep tions to the selection rule, and these facts indicate that the breakdo wn of the symmetry of D-6h of a benzene molecule occurs in a liquid st ate. The simulated permittivity, and refractive index were also in goo d agreement with other experimental values.