Sarkar Utpal, Chattaraj Pratim Kumar
Department of Physics, Assam University, Silchar 788011, India.
Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India.
J Phys Chem A. 2021 Mar 18;125(10):2051-2060. doi: 10.1021/acs.jpca.0c10788. Epub 2021 Feb 10.
The chemical reactivity of a molecule as a whole or of an atom in a molecule varies during a chemical reaction. A variation of global and local reactivity descriptors in the course of a physicochemical process was studied within a quantum fluid density functional theory framework. Effects of a physical confinement and the electronic excitation therein were studied. In this Perspective, we also highlight the direction of a spontaneous chemical reaction in the light of the dynamical variants of the conceptual density functional theory-based electronic structure principles. An exhaustive state-of-the-art dynamical study is warranted in order to understand a chemical reaction from a reactivity perspective augmenting the associated molecular reaction dynamics analysis.
在化学反应过程中，分子整体或分子中原子的化学反应性会发生变化。在量子流体密度泛函理论框架内，研究了物理化学过程中全局和局部反应性描述符的变化。研究了物理限制及其内部电子激发的影响。在本展望中，我们还根据基于概念密度泛函理论的电子结构原理的动力学变体，强调了自发化学反应的方向。为了从反应性角度理解化学反应，增强相关的分子反应动力学分析，有必要进行详尽的最新动力学研究。
