Quantum dynamics of photochemical reactions via conical intersections

该项目的目标是通过三种量子方法的组合，对应于耶路撒冷、圣城和柏林的专家小组的专家，预测、分析和提出用于控制通过锥形交叉口进行的光化学反应的激光脉冲。具体地说，这些包括(1)锥形交叉点(PLCI)的相域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)传播和通过圆锥形交叉点控制反应动力学的激光脉冲的设计(Freie UNSiteät柏林)。利用这种PCLI-QCQD相结合的方法，我们将确定降维的模型，以便预测气相中的光化学反应的结果，并在稍后阶段也预测凝聚相中的光化学反应的结果，并提出操纵它们的机制，例如为了设计诸如开关、转子或螺旋桨的分子装置。还应考虑环境或温度等附加外部参数的影响。

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.