Two complementary molecular energy decomposition schemes: the Mayer and Ziegler-Rauk methods in comparison

In the present paper we discuss and compare two different energy decomposition schemes: Mayer's Hartree-Fock energy decomposition into diatomic and monoatomic contributions [Chem. Phys. Lett. 382, 265 (2003)], and the Ziegler-Rauk dissociation energy decomposition [Inorg. Chem. 18, 1558 (1979)]. The Ziegler-Rauk scheme is based on a separation of a molecule into fragments, while Mayer's scheme can be used in the cases where a fragmentation of the system in clearly separable parts is not possible. In the Mayer scheme, the density of a free atom is deformed to give the one-atom Mulliken density that subsequently interacts to give rise to the diatomic interaction energy. We give a detailed analysis of the diatomic energy contributions in the Mayer scheme and a close look onto the one-atom Mulliken densities. The Mulliken density ρA has a single large maximum around the nuclear position of the atom A, but exhibits slightly negative values in the vicinity of neighboring atoms. The main connecting point between both analysis schemes is the electrostatic energy. Both decomposition schemes utilize the same electrostatic energy expression, but differ in how fragment densities are defined. In the Mayer scheme, the electrostatic component originates from the interaction of the Mulliken densities, while in the Ziegler-Rauk scheme, the undisturbed fragment densities interact. The values of the electrostatic energy resulting from the two schemes differ significantly but typically have the same order of magnitude. Both methods are useful and complementary since Mayer's decomposition focuses on the energy of the finally formed molecule, whereas the Ziegler-Rauk scheme describes the bond formation starting from undeformed fragment densities

Calidad de vida y cáncer de pròstata: efectos de un programa de ejercicio físico

Este estudio presenta los efectos de la implementación de un programa de ejercicio como terapia complementaria del tratamiento del cáncer próstata. El diseño del estudio es casi-experimental con una muestra de 33 pacientes en fase de tratamiento. En la metodología del programa se utiliza la guía de la American College Sports Medicine Position Stand (ACSM, 2009). Se estudian las variables antropométricas, la fuerza-resistencia, el consumo máximo de oxígeno (VO2 Máx), la percepción subjetiva del esfuerzo, la incontinencia, el dolor y la Calidad de Vida (CdV). Al finalizar 24 semanas de programa, se observa una mejora significativa de la CdV del enfermo. Los resultados demuestran que la mejoría en la CdV viene mediada por la mejora de la capacidad física, funcional y psico-emocional del enfermo. El modelo de adherencia integrado al programa de ejercicio consigue mejorar la calidad y cantidad de ejercicio necesario para la práctica autónoma en el hogar