Estudio de la energía de disociación para la molécula de agua por medio de la teoría del funcional de densidad. (D.T.F)

Abstract

This document will deal with the (DTF), which is part of the self-consistent methods of first principles (ab-inite), which seek to determine the energy of the system from the study of its geometry and the different configurations that optimize it. , looking for the local minima of the potential curve [. The basis of the (DTF) lies mainly in the two theorems raised in 1964 by Hohenberg - Kohn. Due to the importance and current applications of the DTF, this document aims to develop in a pleasant way the theoretical references that this theory implies, to To achieve this objective, a primer is presented as an annex that explains in a didactic way the application of this theory when it is implemented to the water molecule through the software (C.P.M.D), where its installation is described until the obtaining and analysis of results.