The photodissociation of CH3Cl is an important source of atmospheric chlorine atoms. To more fully understand this reaction, potential energy surfaces of the ground state X 1 A' and the first two excited sing- lets (21A' and 11A", corresponding to the degenerate 1E at the ground state C3v equilibrium geometry) of CH3 Cl have been constructed through ab initio Complete Active Space SCF calculations. A X 1 A' -2 1 A' conical intersection was located, and the importance of this feature in the photolysis of the C–H bond after photoexcitation at 193 nm is discussed.
Potential energy surfaces of the first three singlet states of CH3Cl
GRANUCCI, GIOVANNI;
2010-01-01
Abstract
The photodissociation of CH3Cl is an important source of atmospheric chlorine atoms. To more fully understand this reaction, potential energy surfaces of the ground state X 1 A' and the first two excited sing- lets (21A' and 11A", corresponding to the degenerate 1E at the ground state C3v equilibrium geometry) of CH3 Cl have been constructed through ab initio Complete Active Space SCF calculations. A X 1 A' -2 1 A' conical intersection was located, and the importance of this feature in the photolysis of the C–H bond after photoexcitation at 193 nm is discussed.File in questo prodotto:
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