Contributions within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity

Viac o knihe

The book explores advanced concepts in density functional theory, introducing key chemical descriptors such as chemical action, electronegativity, and chemical hardness. It employs the quantum statistical framework of the path integral Feynman-Kleinert formalism to analyze electronic density and chemical reactions, considering internal and environmental interactions. By evaluating these descriptors in a prototype many-electronic system, it aims to enhance understanding of chemical reactivity and predict transformations and bond formation, grounding these concepts in both conceptual and analytical physical principles.