Theoretical Studies of Nonadiabatic Transitions and Chemical Dynamical Problems

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(1) Quantum dynamics of hydrogen transfer reactionsUsing our own hyperspherical elliptic coordinates, we could conceptualize the hydrogen transfer reactions as vibrationally nonadiabatic transitions along the potential ridge line. Furthermore, it was demonstrated that these transitions can be treated by the Zhu-Nakamura theory analytically to reproduce the cumulative reaction probabilities.(2) Development of basic theories of nonadiabatic transitionsExact analytical solutions of some special exponential models and more general semiclassical solutions have successfully formulated. A new type of nonadiabatic transition has also been found. This is a transition between asymptotically degenarate states.(2) Diabatically avoided crossing (DAC) model and complete reflection phenomenonAnalytical solutions have been obtained for the DAC model and also an interesting complete reflection phenomenon has been found in this model and the case of two crossings.(4) Applications of the Zhu-Nakamura theory to electronically nonadiabatic reactionsBy incorporating the Zhu-Nakamura theory into the trajectory surface hopping method, it was shown that we can deal with electronically nonadiabatic reactions accurately.(5) Laser control of molecular processesWe have proposed a new way of controlling molecular processes by sweeping laser frequency, and successfully applied to various processes.