Chemical Reaction Theory : Summarizing Remarks

There is also some overlap with Discussion 67 (1979) on State-Selected Kinetics and Discussion 75 (1983) on Intramolecular Kinetics. However, the present symposium di†ers from all these in two very important ways : (1) condensed-phase reactions are also included, and (2) the discussion is focused exclusively on theory. With these aspects in mind one could include a number of earlier predecessors as well, for example the famous 1937 discussion mentioned in MillerÏs Spiers Memorial Lecture, the 1954 discussion on fast reactions, and the 1982 discussion on electron and proton transfer. The reader who compares selected papers from these past conferences to papers from the present conference will note a dramatic improvement in the reliability and sophistication of theoretical models, especially as applied to complex systems. A critical organizing element in planning a theoretical treatment of any chemical reaction is the division into potential energy surfaces and dynamics. In my summary remarks on the present Discussion, I will consider both of these problems. Furthermore, in organizing the remarks on dynamics I have focused on three themes in the papers presented here : dynamical bottlenecks and reaction coordinates, dynamics of nonadiabatic processes, and theoretical progress in gasÈsurface dynamics spurred by experimental advances.