Molecular dynamics of some crotonates using infrared band shapes

The dipole correlation function of three esters of crotonic acid have been computed from the infrared absorption bands. Both short-time and long-time behaviour of the correlation functions are computed and discussed. The correlation times are also calculated. The short-time behaviour was compared with the correlation functions generated as an even-power series with second and fourth moments. They were also compared with the correlation functions of the freely rotating molecule. © 1984.