Abstract
The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented.
Original language | English (US) |
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Pages (from-to) | 719-724 |
Number of pages | 6 |
Journal | International Journal of Quantum Chemistry |
Volume | 97 |
Issue number | 2 |
DOIs | |
State | Published - Mar 15 2004 |
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry