Dynamics of the reaction of methyl radicals with iodine molecules

Quantum Mechanical and Kinetic Studies of the Reaction of Methyl Radicals with Chlorine Molecules

“…The CH 3 Cl molecules produced are vibrationally excited since a considerable amount of the reaction exoergicity is deposited preferably into product vibration. This behavior is found to be quite analogous to the dynamics observed in the CH 3 + I 2 system 37,40 where an optimal activation energy barrier of 0.8 kcal mol -1 has been employed to simulate the kinetics of the system 7 The distribution of product translation (left histogram) and vibration (right histogram) at 0.85 kcal mol -1 .…”

“…The potential energy function of London, Eyring, Polanyi, and Sato, despite its simplicity, has been widely used successfully for the kinetic and dynamic study of triatomic systems with a collinear or a near collinear saddle point geometry 33 and it can be easily used as the starting point for the construction of PES for more complex polyatomic systems . The present system with a collinear C−Cl−Cl geometry in the transition state configuration TS 1 should be adequately described to a first approximation by a LEPS-type surface in which the CH 3 group is treated as a pseudoatom Q of mass equal to the total mass of CH 3 . , A quite similar approach has been used in the quasi-classical trajectory study of the dynamics of the relevant CH 3 + I 2 system with good results …”

Dependence of the Four-Atom Reaction HBr + OH → Br + H2O on Temperatures between 20 and 2000 K

“…We can choose a cylindrical coordinate system such that the direction of the relative velocity vector coincides with the Z -axis and the origin is at the center of mass (c.m.) of H′Br. , In the projection of the c.m. of OH onto the XY plane, ρ is the distance perpendicular to the Z -axis, Φ is the angle about the Z -axis measured from the X -axis and z is the distance projected along the Z -axis by the line R from the origin to the c.m.…”

“…of H′Br. 41,42 In the projection of the c.m. of OH onto the XY plane, ρ is the distance perpendicular to the Z-axis, Φ is the angle about the Z-axis measured from the X-axis and z is the distance projected along the Z-axis by the line R from the origin to the c.m.…”