QUASI-CLASSICAL DYNAMICS OF BENZENE OVERTONE RELAXATION ON AN AB-INITIO FORCE-FIELD - 30-MODE MODELS OF ENERGY-FLOW AND SURVIVAL PROBABILITY FOR CH(NU=2)

Quasi-classical methods were employed to study energy transfer from th e first CH stretching overtone in 30-mode benzene. The ipso out-of-pla ne CH bend is identified as an important conduit for energy flowing ou t of the CH chromophore and reaches a maximum in local mode energy bef ore the ipso in-plane CH wag does. Local mode analyses of energy flow provide a detailed description of the mechanism of intramolecular vibr ational relaxation in benzene. Data from survival probability calculat ions are in reasonable agreement with previous classical studies of pl anar benzene and on-going quantal studies of 30-mode benzene. (C) 1998 Published by Elsevier Science B.V. All rights reserved.