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Dynamics theory of the Elementary Chemical Reactions

基本化学反应动力学理论

基本信息

批准号：
11166271
负责人：
NAKAMURA Hiroki
金额：
$ 13.44万
依托单位：
Okazaki National Research Institutes
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research on Priority Areas (A)
财政年份：
1999
资助国家：
日本
起止时间：
1999 至 2001
项目状态：
已结题

项目摘要

(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.

(1)量子反应动力学：成功地引入势岭的概念，对氢转移反应动力学进行了研究。此外，为了研究电子非绝热化学反应，开发了计算机程序。并将其应用于DH^+_2体系，阐明了反应机理.该程序可系统地应用于其它系统。一个例子是O（^1D）HCl系统。(2)基于朱-中村理论的半经典理论的发展。通过将Zhu-Nakamura理论与轨线表面跳跃方法相结合，我们可以证明我们的理论对研究电子非绝热反应的有效性。我们可以阐明常规方法无法做到的机制。(3)激光分子过程的控制：Teranishi-Nakamura理论，其中分子过程是通过控制修饰态之间的非绝热跃迁来控制的，进一步扩展，以便可以使用实验上可行的线性啁啾脉冲。将此理论应用于相邻能级间的选择激发和双原子分子的完全电子激发，证明是一种有用的方法。(4)多维隧穿的新理论：基于瞬子理论，我们成功地制定了一个多维隧穿的新理论。新的强大的理论来处理隧道分裂在几乎任何高维系统。这被应用到一个21维的丙二醛分子，并证明有效地工作。