Nonadiabatic transition and chemical dynamics: Multi-dimensional tunneling theory and applications of the Zhu-Nakamura theory

作者：Nakamura H^*

来源：Journal of Theoretical and Computational Chemistry, 2005, 4(1): 127-137.

DOI：10.1142/S0219633605001386

• nonadiabatic transition
• Zhu-Nakamura theory
• laser control
• optimal control theory
• multi-dimensional tunneling
• trajectory surface hopping
• semiclassical mechanics

Tunneling and nonadiabatic transition axe the most important quantum mechanical effects in chemical dynamics. They are important not only for understanding the dynamics properly, but also for controlling molecular functions. The Zhu-Nakamura (ZN) theory can be combined with the quasi-classical trajectory method and with the IVR (Initial Value Representation)-type semiclassical theory to deal with large chemical systems. Laser control of molecular processes and control of molecular functions can also be realized by properly controlling nonadiabatic transitions. Furthermore, we have recently formulated an accurate theory for evaluating tunneling splitting and tunneling decay rate in multi-dimensional systems and also developed an efficient method to find caustics in multi-dimensional space. These methods combined with the ZN theory axe expected to clarify various large scale chemical dynamics. This is a short review article on our recent activities mentioned above.

• 出版日期2005-3