论文标题
分子互变异物中电子相关性的独特发作
Distinctive Onset of Electron Correlation in Molecular Tautomers
论文作者
论文摘要
我们研究了分子系统电子云对外部价电离的响应。其余电子应对分子电子结构突然扰动所需的时间是电子相关程度的度量。使用Ab InitiO Multilectron波包传播方法，我们表明该响应时间可以对分子结构和离子化分子轨道的对称性敏感。我们的分析表明，在多核系统中互变异氢的背景下，超快电荷迁移过程的时间特征差异，以及整个分子复杂性中电子相关性独特发作的相关性。
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule is a measure of the degree of electron correlation. Using the ab initio multielectron wave-packet propagation method, we show that this response time can be sensitive to the molecular structure and the symmetry of the ionized molecular orbital. Our analysis revealed differences in the temporal signatures of ultrafast charge migration processes in the context of tautomeric hydrogen in multinuclear systems, and the relevance of distinctive onset of electron correlation within the overall molecular complexity.
