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首页> 外文期刊>The Journal of Chemical Physics >Tracing molecular electronic excitation dynamics in real time and space
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Tracing molecular electronic excitation dynamics in real time and space

机译：实时追踪分子电子激发动力学

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摘要

We present a method for studying the movement of electrons and energy within and between electronically excited molecules. The dynamically changing state is a many-electron wavepacket, for which we numerically integrate the Schrodinger equation using the ADC(2) effective Hamiltonian for the particle-hole propagator. We develop the tools necessary for following the separate motions of the particles and holes. Total particle and hole densities can be used to give an overview of the dynamics, which can be atomically decomposed in a Mulliken fashion, or individual particle and hole states give a more detailed look at the structure of an excitation. We apply our model to a neon chain, as an illustrative example, projecting an excited eigenstate of an isolated atom onto the coupled system as the initial state. In addition to demonstrating our propagation and analysis machinery, the results show a dramatic difference in excitation-energy transfer rates as a consequence of initial polarization. Furthermore, already in a system with three constituents, an important aspect of multiple coupled systems appears, in that one absorbing system essentially shields another, changing the effective sitewise coupling parameters.
机译：我们提出了一种研究电子和激发分子内部和之间的电子和能量运动的方法。动态变化的状态是一个多电子波包，对于该波包，我们使用ADC（2）有效哈密顿量对粒子-空穴传播子进行了数值积分的薛定the方程。我们开发了跟踪粒子和孔的独立运动所必需的工具。总的粒子和空穴密度可用于给出动力学的概述，该动力学可以以Mulliken方式原子分解，或者各个粒子和空穴的状态可以更详细地观察激发的结构。作为示例，我们将模型应用于氖链，将孤立原子的激发本征态投影到耦合系统上作为初始状态。除了演示我们的传播和分析机制外，结果还表明由于初始极化，激发能量的传输速率存在巨大差异。此外，已经在具有三个组成部分的系统中，出现了多个耦合系统的重要方面，因为一个吸收系统实质上屏蔽了另一个吸收系统，从而改变了有效的局部耦合参数。

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