Classical simulations on the pump-probe spectroscopy of I-2 encapsulated in DDR porosil

We present molecular dynamics simulations of transients obtained by femtose cond time-resolved spectroscopy on I-2 embedded in porosil deca-dodecasil 3 R. The calculated signals are compared with recent experimental data obtain ed in our laboratory. It is shown that the pump-probe signals contain three contributions originating from D' <-- A', E <-- B, and f <-- B optical tra nsitions in I-2. The influence of predissociation and vibrational relaxatio n on the pump-probe signals at different wavelengths is discussed. (C) 1999 Elsevier Science B.V. All rights reserved.