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

af Mihai V (West University of Timi Oara Romania) Putz

In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which th... (Læs mere)