Dynamics theory of the Elementary Chemical Reactions

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(1) Quantum reaction daynamics : The concept of potential ridge was successfully introduced to alrify the hydrogen transfer reaction dynamics. Furthermore, computer program was developed in order to investigate electronically nonadiabatic chemical reactions. This was applied to DH^+_2 system and reaction mechanisms are clarified. This program can be applied to other systems systematically. One example is O(^1D)HCl system.(2) Development of semiclassical theory based on the Zhu-Nakamura theory. By incorporating the Zhu-Nakamura theory into the trajectory surface hopping method, we could demonstrate the effectiveness of our theory to investigate electronically nonadiabatic reactions. We can clarify the mechanisms which cannot be done by the conventional methods.(3) Control of molecular processes by lasers : The Teranishi-Nakamura theory, in which molecular processes are controlled by controlling nonadiabatic transitions among dressed states, are further extended so that experimentally feasible linearly chirped pulses can be used. This ne」・theory was applied to selective excitation among closely lying enery levels and also to complete electronic excitation of a diatomic molecule and was proved to be a useful method.(4) New theory of multi-dimensional tunneling : Based on the instanton theory, we have successfully formulated a。。new powerful theory to deal with tunneling splitting in virtually any high dimensional system. This was applied to a 21-dimensional malonaldehyde molecule and proved to work effectively.