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Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation

โœ Scribed by Paterson, Martin J.; Hunt, Patricia A.; Robb, Michael A.; Takahashi, Ohgi

Book ID
127283278
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
322 KB
Volume
106
Category
Article
ISSN
1089-5639

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A direct DFT dynamics study of the photodissociation of triplet acetaldehyde
โœ M.Natรกlia D.S. Cordeiro; Emilio Martฤฑฬnez-Nรบรฑez; Antonio Fernรกndez-Ramos; Saulo ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 206 KB

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 th