We present the results of a realistic computer simulation of a liquid
crystal: trans-4-n-pentyl-1-(4-cyanophenyl)cyclohexane (PCH5) and perf
orm detailed comparisons between the molecular properties of the real
and the simulated substance. With the aim of obtaining additional know
ledge on its dynamic properties, the spontaneous Raman spectrum of PCH
5 has been studied and the shape of the 2226 cm-1 band has been analys
ed. The data on static parameters have been taken from literature. Sim
ulation data were obtained by a molecular dynamics method with 50 flex
ible molecules interacting through a site-site potential in a box with
periodic boundary conditions. Analysis of static parameters [D0m(m)]
and the time correlation functions [D(m0)L(0)d(D(m0)L(t)] (where D are
Wigner functions) in the isotropic and the nematic phases on the one
hand provide evidence for the advantages of the interpretation of expe
rimental results on the basis of simulation data, and on the other han
d such a comparative study helps understanding of the nature of some p
roblems existing with regard to computer simulations of the mesophase
with a realistic molecular interaction potential.