DFT analysis of fluctuations in electronegativity and hardness of a molecular oscillator

摘要

This work extends application of the density functional theory apparatus to the analysis of thermal fluctuations. It focuses on expectations concerning the role of molecular deformation in changing the global hardness and electronegativity (chemical potential), and hence, the affinity for an intermolecular electron exchange. Molecular harmonic oscillations, the most common molecular deformations, have been analyzed in detail to discover the circumstances, leading to significant modulations in electronegativity and hardness of the molecule. The mean fluctuations of electronegativity and global hardness have been analyzed for a harmonic oscillator. The nuclear reactivity and nuclear stiffness indices have been explored in calculation of thermal flucturations for any system, harmonic as well as anharmonic.