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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 |