Direct dynamics study of the photodissociation of triplet propanal at threshold

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Cordeiro, MNDS (Author) FCUP; Martinez Nunez, E (Author) Other; Fernandez Ramos, A (Author) Other; Vazquez, SA (Author) Other

Journal

Title: Chemical Physics Letters

Vol. 381

Pages: 37-44

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 12 Citations

Scopus - 12 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-000-EGA

DOI: 10.1016/j.cplett.2003.07.034

Abstract (EN): The near threshold photodissociation of propanal via the HCO + C2H5 channel on the triplet surface is studied by direct PM3-SRP classical trajectory calculations. The initial conditions for the trajectories are selected by either the quasi-classical or the Wigner distribution function. The HCO translational energy and rotational distributions obtained in this study are in good agreement with experiment. Even though the results obtained with the Wigner distribution showed a better agreement with the observed experimental HCO translational energy distribution, in general both sampling methods lead to similar product energy partitioning.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8