Systematic Means for Controlling Molecular Dynamics

Herschel Rabitz教授获得光学科学与工程理论与计算化学项目的资助，对控制分子动力学的激光技术进行理论研究。研究重点：1)建立分子系统的可能控制边界；2)确定激光脉冲的基本特征，以实现实际控制；3)分子控制的先进激光场设计技术的发展；4)充分探索自适应实验室反馈作为克服固有设计不确定性和实验室误差的手段的作用。虽然这项研究本质上是理论性的，但它将与普林斯顿大学和其他地方的平行实验室密切协调。该研究结果有望为光学分子操作奠定广泛的基础，并为探索分子动力学过程中发生的复杂物理过程开辟新的手段。自从激光发明以来，化学家们一直梦想着有选择地激发分子内的区域，从而引起受控的化学反应。然而，人们很久以前就认识到，分子内振动能量的重新分配发生得如此之快，以至于不可能把足够的能量集中在一个选定的键上，使它断裂。现在，随着激光脉冲调制技术的出现和控制理论的应用，激光选择化学的梦想似乎可能成为现实。

Professor Herschel Rabitz is supported by a grant under the Optical Science and Engineering initiative in the Theoretical and Computational Chemistry Program to perform theoretical studies of laser techniques for controlling molecular dynamics. The research will emphasize: 1) the establishment of bounds of possible control over molecular systems; 2) the determination of the essential features of laser pulses for achieving practical control; 3) the development of advanced laser field design techniques for molecular control; and 4) a full exploration of the role of adaptive laboratory feedback as a means of overcoming inherent design uncertainties and laboratory errors. Although the research is theoretical in nature, it will be closely coordinated with parallel laboratory efforts at Princeton and elsewhere. The outcome of this research is expected to lay the broad foundations for performing optically controlled molecular manipulations, as well as opening up a new means to probe the complex physical processes occurring during molecular dynamics. Since the invention of the laser chemists have dreamed of selectively exciting regions within a molecule thus causing a controlled chemical reaction to occur. It was long ago realized, however, that intramolecular vibrational energy redistribution occurrs so rapidly that it is impossible to concentrate enough energy in a selected bond to cause it to break. Now, with the advent of laser pulse modulation techniques, and the application of control theory, it appears that the dream of laser selective chemistry may become a reality.