Trajectory Studies of Small Molecular Systems

Since theoretical Chemical Dynamics resort practically to classical trajectories, we briefly review below some previous works in this field  

The first chemical reaction studied by means of classical trajectories was Hj + 

H — -H + H2 within the collinear collision model This pioneering work states the following For any system driven by a bent potential valley, the reaction proceeds through a gradual transformation of the collision energy into vibrational energy of the product molecule. The first 3-dimensional trajectories were for the same reac-tion Since then, much important work has been undertaken. For instance, the way in which an empirical modification of the potential modifies the reaction-probability, the intramolecular states of the products, the deflection angle, etc... all these were the subject of many studies and also of a review article  

The model was extended to the general atom-diatom exchange reaction A + BC — AB + for which Polanyi and Wong studied in 3 dimensions the relative 

There are several more detailed review articles on the subject  

The cross section of an elementary collision process is roughly a measure of the reaction efficiency of this process. 

Then the Karplus et aL model was extended to more complex reactions such as 

If the gas phase is homogeneous the temperature is introduced through maxwellian distribution functions. The result is  

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