Joint Research on Quantum Control of Reaction Dynamics

反应动力学量子控制联合研究

基本信息

批准号：
10044054
负责人：
FUJIMURA Yuichi
金额：
$ 1.41万
依托单位：
TOHOKU UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 1999
项目状态：
已结题

项目摘要

The main purpose of this research project was to develop a theory for quantum control of chemical reaction dynamics. For this purpose, we have concentrated ourselves to three subjects : 1) control of nuclear wave packets by polarized laser lights, 2) quantum control of molecular orientation and 3) exact solutions of both nuclear and electronic wave packet motion. The results of these subjects are summarized as follows.1. Control of nuclear wave packets by polarized laser pulsesWe have developed a quantum control theory of reactions of multidimensional system by take into account effects of photon-polarization. This theory has been applied to isomerization of hydrogen cyanide induced by two linearly polarized laser pulses and has proved that such polarized laser pulses are effectively promote rates of the isomerization. Such double polarized pulses are also used to control chemically interesting reactions, such as selective preparation of enantiomers from racemic body.2. Quantum control … More of molecular orientationIt is very important to orient molecules in gas phase in order to control gas-phase reactions. We have developed a theory of molecular orientation, which is based on interferences between dipole transitions and non resonant Raman scattering. The variables are frequencies ω and 2ω of two-photon fields, its phase differences and amplitudes of the photon fields. This theory has been applied to HCN by performing abinitio MO calculation of dipole moment and polarizability functions. Effects of rotations are taken into account.3. Exact solutions of both nuclear and electronic wave packet motionIn order to describe ultra short dynamics of molecules under intense pulse laser, which brings about Coulomb explosions, it is essential to treat both electrons and nuclei as wave packets. We have succeeded in exactly solving time-dependent Schroedinger equation of a simple diatomic molecules in terms of wave packets. This is base on a dual transformation to avoid divergence of energy at critical points. Less

该研究项目的主要目的是开发一种用于化学反应动力学量子控制的理论。为此，我们将自己集中在三个主题上：1）通过极化激光灯控制核波包，2）量子控制分子方向以及3）核和电子波数据包运动的精确溶液。这些主题的结果总结如下1。偏光激光脉冲组织对核波包的控制已通过考虑光子抛光的效果，开发了多维系统反应的量子控制理论。该理论已应用于两种线性极化激光脉冲诱导的氰化氢的异构化，并证明这种极化激光脉冲有效地促进了异构化的速率。这种双极极化脉冲也用于控制化学有趣的反应，例如从外消旋体中选择性制备对映体2。量子控制…更多的分子定位对气相的定向分子非常重要，以控制气相反应。我们已经开发了一种分子取向理论，该理论基于偶极转变与非共振拉曼散射之间的相互作用。变量是两个光子场的频率ω和2Ω，其相位差异和光子场的放大器。通过对偶极矩和极化函数进行Abinitio MO计算，将该理论应用于HCN。旋转的效果考虑到3。核和电子波包动态蛋白的精确溶液描述了强烈的脉冲激光器下分子的超短动力学，这会带来库仑爆炸，因此必须同时将电子和核作为波数据包处理。我们已经成功地求解了一个简单的双原子分子的时间依赖性的Schroedinger方程，从而在波数据包上。这基于双重变换，以避免临界点的能量发散。较少的