Classical simulations on the pump–probe spectroscopy of I2 encapsulated in DDR porosil

We present molecular dynamics simulations of transients obtained by femtosecond time-resolved spectroscopy on I2 embedded in porosil deca-dodecasil 3R. The calculated signals are compared with recent experimental data obtained in our laboratory. It is shown that the pump–probe signals contain three contributions originating from D′←A′, E←B, and f←B optical transitions in I2. The influence of predissociation and vibrational relaxation on the pump–probe signals at different wavelengths is discussed.