Altering the Course of Chemical Dynamics Phenomena

赫谢尔·拉比茨得到了理论和计算化学计划的资助，以开发旨在使化学家能够使用一系列激光脉冲控制化学反应结果的新技术。外部控制场将被用来访问化学系统的量子态，否则通常不会在没有这种干预的情况下达到量子态。一般控制原理由主动操纵量子波干涉组成。最优控制理论为实现分子控制目标提供了最一般的框架。来自正在进行的实验的实时反馈将与学习控制算法相结合，以获得期望结果的最佳脉冲序列。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中的区域，从而导致可控的化学反应发生。然而，人们很久以前就意识到，分子内的振动能量重新分配发生得如此之快，以至于不可能在选定的键中集中足够的能量来导致它断裂。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有可能成为现实。

Herschel Rabitz is supported by a grant from the Theoretical and Computational Chemistry Program to develop new techniques aimed at enabling chemists to control the outcome of a chemical reaction using a sequence of laser pulses. An external control field will be used to access quantum states of a chemical system that otherwise would not normally be reached without such intervention. The general control principle consists of actively manipulating quantum wave interferences. Optimal control theory provides the most general framework for achieving the molecular control objectives. Real-time feedback from the experiment in progress coupled with learning control algorithms will be used to obtain the optimal pulse sequences for the desired outcome. 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 occurs 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.