Quantum dynamics of photochemical reactions via conical intersections

该项目的目标是预测、分析和提出激光脉冲，以控制通过锥形交叉进行的光化学反应，通过三种量子方法的结合，对应于来自耶路撒冷、圣城和柏林的小组的专家。具体来说，这些包括(1)锥形交叉点（PLCI）的相位定位及其在多原子分子中的拓扑分析（耶路撒冷希伯来大学），(2)相关势能表面和耦合的最先进的量子化学（QC）计算（Al-Quds大学），(3)核波包的量子动力学（QD）传播和通过锥形交叉点控制反应动力学的激光脉冲设计（Freie Universität Berlin）。通过结合pci - qcqd方法，我们将确定降维模型，以预测气相光化学反应的结果，并在后期阶段，也在凝聚态，并提出操纵它们的机制，例如，为了设计分子装置，如开关，转子或螺旋桨。还应考虑环境或温度等其他外部参数的影响。

The goal of this project is to predict, analyze and propose laser pulses for the control of photochemical reactions which proceed via conical intersections, by means of a combination of three quantum methods, corresponding to the expertises from the groups in Jerusalem, Al-Quds, and Berlin. Specifically, these include (1) the phase-localization of conical intersections (PLCI) and the analysis of their topologies in polyatomic molecules (Hebrew University of Jerusalem), (2) state-of-the-art quantum chemical (QC) calculations of the relevant potential energy surfaces and couplings (Al-Quds University), and (3) quantum dynamical (QD) propagation of nuclear wavepackets and the design of laser pulses for the control of reaction dynamics via conical intersections (Freie Universität Berlin). With this combined PCLI-QCQD approach we will determine models in reduced dimensionality in order to predict the outcome of photochemical reactions in the gas phase, and, at a later stage, also in condensed phase, and propose mechanisms for their manipulation e.g. in order to design molecular devices such as switches, rotors or propellers. The effects of additional external parameters like the environment or temperature shall also be considered.