화학공학소재연구정보센터
Chemical Physics Letters, Vol.369, No.1-2, 1-7, 2003
Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study
The photodissociation of ethylene at 193 mn was studied by a B3LYP/6-31G(d) direct trajectory method, in which the trajectories were initialized from the two exit barriers associated to molecular hydrogen formation. The calculated translational energies and the H-2 rotational and vibrational states distributions are in good agreement with the experimental data. Our results, together with those obtained in a previous trajectory study [A. Pena-Gallego, E. Martinez-Nunez, S.A. Vazquez, Chem. Phys. Lett. 353 (2002) 418], are in line with the conclusion that the dissociation dynamics is statistical in the reactant phase space, although the product energy distributions for both channels are nonstatistical. (C) 2003 Elsevier Science B.V. All rights reserved.