Theoretical Studies of Nonadiabatic Transitions and Chemical Dynamical Problems

(1)氢转移反应的量子动力学利用我们自己的超球椭圆坐标，我们可以将氢转移反应概念化为沿势脊线振动的非绝热跃迁。(2)非绝热跃迁基本理论的发展成功地建立了一些特殊指数模型的精确解析解和更一般的半经典解。还发现了一种新的非绝热跃迁。这是一种渐近简并态之间的跃迁。(2)非绝热避免交叉(DAC)模型和完全反射现象得到了DAC模型的解析解，并在该模型和两个交叉的情况下发现了有趣的全反射现象。(4)朱-中村理论在电子非绝热反应中的应用通过将朱-中村理论引入轨道表面跳跃方法，证明了我们可以精确地处理电子非绝热反应。(5)分子过程的激光控制我们提出了一种通过扫描激光频率来控制分子过程的新方法，并成功地应用于各种过程。

(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.