Quantum dynamics of photochemical reactions via conical intersections

通过圆锥形交叉点进行光化学反应的量子动力学

• 批准号: 13062693
• 负责人: Professorin Dr. Leticia González
• 金额: --
• 依托单位: Institut für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2005
• 资助国家: 德国
• 起止时间: 2004-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/13062693?language=en
• 关键词: Quantum; dynamics; photochemical; reactions; via

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.

该项目的目标是预测、分析和提出激光脉冲，用于控制通过锥形交叉点进行的光化学反应，通过三种量子方法的组合，对应于耶路撒冷、圣城和柏林小组的专业知识。具体地说，包括（1）多原子分子中圆锥交叉点的相位局域化（PLCI）及其拓扑分析（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（圣城大学），核波包的量子动力学（QD）传播和通过锥形交叉控制反应动力学的激光脉冲设计（Freie Universität柏林）。有了这种组合的PCLI-QCQD方法，我们将确定模型在减少的维度，以预测在气相中的光化学反应的结果，并在稍后的阶段，也在凝聚相，并提出其操纵的机制，例如，为了设计分子器件，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。

项目成果

H-abstraction is more efficient than cis-trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study.

(4-甲基亚环己基)氟甲烷中 H 抽象比顺反异构化更有效 从头算分子动力学研究

• DOI: 10.1039/c1cp22646k
• 发表时间: 2012
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: D. Kinzel;J. González-Vázquez ;L. González
• 通讯作者: L. González

A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom.

具有两个扭转自由度的分子的电子态和跃迁偶极矩的分子对称分析

• DOI: 10.1063/1.4907405
• 发表时间: 2015
• 期刊: The Journal of chemical physics
• 作者: R. Obaid ;L. Leibscher
• 通讯作者: L. Leibscher

Pyridinylidene-phenoxide in strong electric fields: controlling orientation, conical intersection, and radiation-less decay.

强电场中的吡啶基酚盐：控制方向、圆锥相交和无辐射衰减

• DOI: 10.1021/jp305090b
• 发表时间: 2012
• 期刊: The journal of physical chemistry. A
• 作者: S. Belz;S. Zilberg;M. Berg;T. Grohmann ;M. Leibscher
• 通讯作者: M. Leibscher

Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry

核自旋选择性扭转态：分子对称性的含义

• DOI: 10.1524/zpch.2013.0385
• 发表时间: 2013
• 期刊: Zeitschrift für Physikalische Chemie
• 作者: S. Belz;O. Deeb;L. González;T. Grohmann;D. Kinzel;M. Leibscher;J. Manz;R. Obaid;M. Oppel;G. D. Xavier ;S. Zilberg
• 通讯作者: S. Zilberg

Stark control of a chiral fluoroethylene derivative.

强控制手性氟乙烯衍生物

• DOI: 10.1021/jp207947x
• 发表时间: 2012
• 期刊: The journal of physical chemistry. A
• 作者: D. Kinzel;P. Marquetand ;L. González
• 通讯作者: L. González