A QUANTUM MECHANICAL MODEL FOR SIMPLE MOLECULAR REACTIONS.
UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP
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The exchange reaction ABC to ABC for a system of three atoms interacting under an aligning potential is studied using the integro-differential method for complex collisions. A two-state approximation leads to a pair of coupled equations which is solved by using a distorted wave for the initial channel relative motion and by introducing the Green function for the final channel relative motion. Total and differential reaction cross-sections are evaluated from the asymptotic form of the wavefunctions. The invariance of the system under time-reversal is used to relate the direct and reverse reactions. The model gives the dependence of the relative motion potential on the molecular quantum numbers, shows that the alignment introduces a centrifugal potential, that the initial and final molecular angular momenta must be equal and that a threshold energy exists, depending on the initial and final molecular states. It suggests the way of finding lower bounds to the threshold energies. The advantages and approximations for the model are discussed and possible generalizations pointed out. Author
- Physical Chemistry
- Quantum Theory and Relativity