Departamento de Física y Química Teórica, Facultad de Química, UNAM, México, DF, México.
J Phys Chem A. 2011 Nov 17;115(45):13036-44. doi: 10.1021/jp205003y. Epub 2011 Sep 26.
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 Schrödinger 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.
本文提出了一种分析原子分子量子理论定义的电子密度描述符时间演化的方法。通过求解含时薛定谔方程，跟踪波包的核动力学。将核波包的时间演化与电子波函数相结合，以跟踪拓扑电子密度描述符平均值的时间依赖性。该方法应用于不同初始条件下的 H(+) + H(2)反应碰撞和 LiF 的光解，无论是绝热还是非绝热过程，重点在于原子电荷时间演化提供的信息。这些例子说明了这种方法如何允许在时域内对电子结构进行详细分析。
