Quantum molecular dynamics of the topological properties of the electron density: Charge transfer in H ~(3+) and LiF

Chávez-Calvillo R.; Hernández-Trujillo J.

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Quantum molecular dynamics of the topological properties of the electron density: Charge transfer in H ~(3+) and LiF

机译：电子密度拓扑性质的量子分子动力学：H〜（3+）和LiF中的电荷转移

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This paper presents a method to analyze the time evolution of electron density descriptors defined by the quantum theory of atoms in molecules. The wave packet nuclear dynamics was followed solving the time-dependent Schr?dinger equation. The time evolution of the nuclear wave packets was combined with the electronic wave functions to follow the time dependence of the average values of topological electron density descriptors. The method was applied to the reactive collision of H~+ + H_2 under different initial conditions and the photodissociation of LiF for either diabatic or adiabatic processes, with emphasis on the information provided by the time evolution of the atomic charges. These examples illustrate how this approach allows for a detailed analysis of the electronic structure in the time domain.

机译：本文提出了一种方法，用于分析分子中原子的量子理论所定义的电子密度描述符的时间演化。遵循波包核动力学来求解时间相关的薛定er方程。核波包的时间演化与电子波函数结合在一起，以遵循拓扑电子密度描述符平均值的时间依赖性。该方法适用于不同初始条件下H〜+ + H_2的反应碰撞以及LiF的光解离（无论是绝热还是绝热过程），重点是原子电荷随时间的演化所提供的信息。这些示例说明了该方法如何允许在时域中对电子结构进行详细分析。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第45期|共9页
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Chávez-Calvillo R.; Hernández-Trujillo J.;
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1. Quantum molecular dynamics of the topological properties of the electron density: Charge transfer in H ~(3+) and LiF [J] . Chávez-Calvillo R., Hernández-Trujillo J. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第45期

机译：电子密度拓扑性质的量子分子动力学：H〜（3+）和LiF中的电荷转移
2. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La~(3+) [J] . Terrier C., Vitorge P., Gaigeot M.-P., The Journal of Chemical Physics . 2010,第4期

机译：基于密度泛函理论的La〜（3+）水溶液水化和电子性质的分子动力学研究
3. Fragment-Based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru~(2+)~Ru~(3+) Self-Exchange Electron Transfer [J] . Xiancheng Zeng, Xiangqian Hu, Weitao Yang Journal of chemical theory and computation: JCTC . 2012,第12期

机译：Ru〜（2+）〜Ru〜（3+）自交换电子转移热力学和动力学过程的基于片段的量子力学/分子力学模拟
4. QUANTUM MOLECULAR DYNAMICS STUDY ON ENERGY TRANSFER TO THE SECONDARY ELECTRON IN SURFACE COLLISION PROCESS OF AN ION [C] . Masahiko Shibahara, Shin-ichi Satake, Jun Taniguchi ASME(American Society of Mechanical Engineers)/JSME(Japanese Society of Mechanical Engineers) Thermal Engineering Summer Heat Transfer Conference 2007 . 2007

机译：离子在表面碰撞过程中向二次电子的能量转移的量子分子动力学研究
5. Quantum dynamics of charge carriers in donor-bridge-acceptor molecular segments with applications to molecular electronics. [D] . Gayen, Taposh Kumar. 1998

机译：供体桥受体分子片段中载流子的量子动力学及其在分子电子学中的应用。
6. Topological Properties of Chemical Bonds from Static and Dynamic Electron Densities [O] . Siriyara Jagannatha Prathapa, Jeanette Held, Sander van Smaalen -1

机译：从静态和动态电子密度化学键的拓扑性质
7. Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions [O] . Oberhofer, H., Blumberger, J. 2009

机译：电荷约束密度功能分子动力学模拟凝聚相电子转移反应

Quantum molecular dynamics of the topological properties of the electron density: Charge transfer in H ~(3+) and LiF

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