Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 20, Pages 10618-10625Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1622387
Keywords
-
Ask authors/readers for more resources
Product energy distributions (PEDs) for the photodissociation of acetone at 266, 248, and 193 nm were evaluated by direct classical trajectory calculations on the lowest triplet potential energy surface. CASSCF(8,7) and MRCI+Q calculations were first performed to obtain a set of high-level ab initio data with which the semiempirical parameters were refined. The trajectories were initiated at the barrier, using two different microcanonical sampling methods. The results obtained for the excess energies corresponding to excitation at 266 and 248 nm are in good agreement with the experimental product energy partitioning, supporting a dissociation event taking place on the T-1 surface after intersystem crossing from the initially exited S-1 state. At 193 nm, the results obtained with the two sampling methods show significant discrepancies. The PEDs calculated with the anharmonic sampling procedure appear to be consistent with the experimental data. (C) 2003 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available