Abstract
The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl 2CO dissociation in the S 0, S 1 and T 1 states. An asynchronously concerted decay was found to be the dominant channel for the Cl 2CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.
Original language | English |
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Pages (from-to) | 1343-1345 |
Number of pages | 3 |
Journal | Acta Chimica Sinica |
Volume | 61 |
Issue number | 9 |
Publication status | Published - 2003 |
Externally published | Yes |
Keywords
- Cl CO
- Photodissociation
- ab initio