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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 9
BKCSDE 26(9)
September 20, 2005 

Trajectory Studies of Methyl Radical Reaction with Iodine Molecule
Sang Kwon Lee, Jongbaik Ree, Yoo Hang Kim*, Hyung Kyu Shin
Classical trajectory, Methyl radical, Iodine
The reaction of methyl radical with iodine molecule on an attractive potential energy surface is studied by classical trajectory procedures. The reaction occurs over a wide range of impact parameters with the majority of reactive events occurring in the backward rebound region on a subpicosecond scale. A small fraction of reactive events take place in the forward hemisphere on a longer time scale. The ensemble average of reaction times is 0.36 ps. The occurrence of reactive events is strongly favored when the incident radical and the target molecule align in the neighborhood of collinear geometry. Since the rotational velocity of I2 is slow, the preferential occurrence of reactive events at the collinear configuration of CH3 …I…I leads to the reaction exhibiting an anisotropic dependence on the orientation of I2. During the collision, there is a rapid flow of energy from the H3C…I interaction to the I-I bond. The CH3I translation and H3C-I vibration share nearly all the energy released in the reaction, and the distribution of the vibrational energy is statistical. The reaction probability is = 0.4 at the CH3 and I2 temperatures maintained at 1000 K and 300 K, respectively. The probability is weakly dependent on the CH3 and I2 temperatures between 300 K and 1500 K.
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