AI 中文总结
本研究针对现有轨道定域泛函数量少、无法区分σ/π轨道的问题，提出一类基于核-电子物理可观测量的新型σ/π分离定域泛函，并给出通用构建机制。
AI 中文摘要
轨道定域方法在量子化学中已有悠久历史，为描述单个化学键和局域性质提供了便捷途径。然而迄今为止已知的定域泛函为数不多，且大多数定域方法无法区分σ轨道与π轨道，而这种区分对描述化学键合模式和反应性至关重要。本研究提出了一类基于核-电子物理可观测量的新型定域泛函，可在分子体系中保持σ轨道与π轨道的分离性；同时给出了σ/π分离变分定域的通用机制，该机制可用于从其他局域物理量构建更广泛的σ/π分离定域泛函。
英文摘要
Orbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a handful of localization functionals are known up to date, and most localization methods do not separate $σ$- and $π$-orbitals, which is important to describe chemical bonding patterns and reactivity. In this work, we present a new class of localization functionals, based on nucleus-electron physical observables, that preserve $σ$- and $π$-orbitals separation in molecular systems. We also present a general mechanism behind $σ/π$-separating variational localization which can be used for constructing a broader class of $σ/π$-separating localization functionals from other local physical quantities.
Comments12 pages, 7 figures
