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Quantum control of reaction dynamics in multi-dimensional systems

多维系统中反应动力学的量子控制

基本信息

批准号：
10640480
负责人：
FUJIMURA Yuichi
金额：
$ 1.98万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2000
项目状态：
已结题

项目摘要

Recently there have been considerable efforts in quantum control of chemical reaction dynamics. Various theoretical treatments based on optimal or local control theory and on perturbative or nonperturbative methods have been developed for designing laser pulses to manipulate nuclear wave packets to the desired target under consideration. Most of the existing theoretical treatments cannot treat multi-dimensional reaction systems. The purpose in this project was to develop control theory applicable to such a multi-dimensional system.From the general viewpoint of chemical reaction dynamics, the process of a reaction is described in terms of a representative point that moves from a reactant to a product over a transition region. It is natural to consider a reaction in quantum control in a similar way ; i.e., quantum control is viewed as a representative point moving on the reaction coordinate in nonstationary laser fields. In this research project, we developed a classical, local control theory for controlling reaction dynamics. The theory is based on a classical mechanical, feedback control method within a local optimization treatment. The classical treatment was extended to control wave packet dynamics by replacing the classical momentum by a quantum mechanically averaged momentum. That is, the controlled field is derived from Hamilton's equation of motion under the constraint of a smaller amount of laser energy. The dynamics, on the other hand, is evaluated by solving the time-dependent Schrodinger equation. We applyed the theory to two-dimensional reaction dynamics of HCN isomerization. We showed that the present control method can design pulses for the isomerization with a high quantum yield.

最近，在化学反应动力学的量子控制方面已经有了相当大的努力。基于最优或局部控制理论和微扰或非微扰方法的各种理论处理方法已被发展用于设计激光脉冲以操纵到达所考虑的期望目标的核波包。现有的大多数理论处理方法都不能处理多维反应系统。从化学反应动力学的一般观点出发，从化学反应动力学的一般观点出发，将反应过程描述为一个在过渡区内从反应物向产物运动的代表点。在量子控制中以类似的方式考虑反应是很自然的；即，量子控制被视为在动态激光场中在反应坐标上移动的代表点。在这个研究项目中，我们发展了一种经典的局部控制理论来控制反应动力学。该理论基于一种经典的机械反馈控制方法，采用局部最优化处理。将经典处理扩展到控制波包动力学，用量子力学平均动量代替经典动量。也就是说，控制场是由哈密顿运动方程在较小的激光能量约束下导出的。另一方面，通过求解含时薛定谔方程来评估动力学。将该理论应用于HCN异构化的二维反应动力学。结果表明，该控制方法可以设计出量子产率较高的异构化脉冲。