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A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

✍ Scribed by M.Natália D.S. Cordeiro; Emilio Martı́nez-Núñez; Antonio Fernández-Ramos; Saulo A. Vázquez

Book ID
104108229
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
206 KB
Volume
375
Category
Article
ISSN
0009-2614

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✦ Synopsis

Photodissociation of acetaldehyde at 308 nm via the radical CH 3 + HCO channel has been studied on the triplet state surface by DFT classical trajectory calculations using the B3LYP/6-31G* electronic structure method. A rotational analysis of product HCO predicts a non-Boltzmann distribution and that the energy is partitioned preferentially along the b and c axes rather than axis a. Product HCO is produced with no vibration excitation but the radical CH 3 is predicted to be vibrationally excited. These results corroborate the most recent LIF experiment on this reaction. When the product energies are scaled, to take into account a possible underestimation of the B3LYP/6-31G* reverse barrier height, the resulting energies are in excellent agreement with experiment.

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