Can model Hamiltonians describe the electron–electron interaction in π-conjugated systems?: PAH and graphene

Model Hamiltonians have been, and still are, a valuable tool for investigating the electronic structure of systems for which mean field theories work poorly. This review will concentrate on the application of Pariser–Parr–Pople (PPP) and Hubbard Hamiltonians to investigate some relevant properties of polycyclic aromatic hydrocarbons (PAH) and graphene. When presenting these two Hamiltonians we will resort to second quantisation which, although not the way chosen in its original proposal of the former, is much clearer. We will not attempt to be comprehensive, but rather our objective will be to try to provide the reader with information on what kinds of problems they will encounter and what tools they will need to solve them. One of the key issues concerning model Hamiltonians that will be treated in detail is the choice of model parameters. Although model Hamiltonians reduce the complexity of the original Hamiltonian, they cannot be solved in most cases exactly. So, we shall first consider the Hartree–Fock approximation, still the only tool for handling large systems, besides density functional theory (DFT) approaches. We proceed by discussing to what extent one may exactly solve model Hamiltonians and the Lanczos approach. We shall describe the configuration interaction (CI) method, a common technology in quantum chemistry but one rarely used to solve model Hamiltonians. In particular, we propose a variant of the Lanczos method, inspired by CI, that has the novelty of using as the seed of the Lanczos process a mean field (Hartree–Fock) determinant (the method will be named LCI). Two questions of interest related to model Hamiltonians will be discussed: (i) when including long-range interactions, how crucial is including in the Hamiltonian the electronic charge that compensates ion charges? (ii) Is it possible to reduce a Hamiltonian incorporating Coulomb interactions (PPP) to an 'effective' Hamiltonian including only on-site interactions (Hubbard)? The performance of CI will be checked on small molecules. The electronic structure of azulene and fused azulene will be used to illustrate several aspects of the method. As regards graphene, several questions will be considered: (i) paramagnetic versus antiferromagnetic solutions, (ii) forbidden gap versus dot size, (iii) graphene nano-ribbons, and (iv) optical properties.

Los movimientos sociales en las agendas mediática y política en España: el caso de la PAH

El presente trabajo analiza la presencia de la Plataforma de Afectados por la Hipoteca, de sus acciones y reivindicaciones en la agenda mediática y en la agenda política en España en el año 2014. Tras describir el papel de la plataforma como movimiento social en nuestro país, trata, en primer lugar, de analizar la cobertura que los tres principales medios impresos (El País, El Mundo y ABC) han hecho del mismo a lo largo del año, desde la perspectiva del Framing o Teoría del Enfoque, observando el tratamiento valorativo que realizan los tres diarios de la plataforma. Por otro lado, se lleva a cabo un análisis de la agenda política, en cuanto a las menciones a la PAH y a sus acciones en el debate parlamentario en el Congreso de los Diputados, diferenciando la pertenencia a la agenda simbólica y sustancial. Los datos muestran, por un lado, un tratamiento diverso del movimiento social por parte de los tres medios, que se correspondería con el diferente posicionamiento ideológico de cada periódico. Por otro, las formaciones políticas presentes en el hemiciclo incluyen de manera cuantitativamente distinta a la PAH en sus discursos –siendo Izquierda Plural el grupo que más menciones ha realizado– y la mayoría de éstos pertenece a la agenda simbólica. La distribución temporal de las dos agendas no muestra una influencia clara entre ambas.

Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon molecules

The first few low-lying spin states of alternant polycyclic aromatic hydrocarbon (PAH) molecules of several shapes showing defect states induced by contour hydrogenation have been studied both by ab initio methods and by a precise numerical solution of Pariser-Parr-Pople (PPP) interacting model. In accordance with Lieb's theorem, the ground state shows a spin multiplicity equal to one for balanced molecules, and it gets larger values for imbalanced molecules (that is, when the number of π electrons on both subsets is not equal). Furthermore, we find a systematic decrease of the singlet-triplet splitting as a function of the distance between defects, regardless of whether the ground state is singlet or triplet. For example, a splitting smaller than 0.001 eV is obtained for a medium size C46H28 PAH molecule (di-hydrogenated [11]phenacene) showing a singlet ground state. We conclude that π electrons unbound by lattice defects tend to remain localized and unpaired even when long-range Coulomb interaction is taken into account. Therefore they show a biradical character (polyradical character for more than two defects) and should be studied as two or more local doublets. The implications for electron transport are potentially important since these unpaired electrons can trap traveling electrons or simply flip their spin at a very small energy cost.

Emissions of polybrominated dibenzo-p-dioxins and dibenzofurans (PBDD/Fs) and polycyclic aromatic hydrocarbons (PAHs) from a cement kiln using a continuous monitoring system

Resumen de la comunicación presentada en PIC2015 – the 14th International Congress on Combustion By-Products and Their Health Effects, Umeå, Sweden, 14-17 June 2015.

La influencia del discurso sobre cambio social en la agenda de los medios. El caso de la Plataforma de Afectados por la Hipoteca

Los movimientos sociales son uno de los motores del cambio social. Organizaciones como la Plataforma de Afectados por la Hipoteca (PAH) denuncian injusticias y cuestionan la construcción de significados sociales a través del discurso. Impulsan estrategias de automediación para, especialmente a través de las redes sociales, influir en la agenda mediática y el debate público. Mediante un análisis crítico del discurso cualitativo, nuestro objetivo es conocer si la PAH introduce sus temas y encuadres en la agenda mediática. Los resultados demuestran que este movimiento activista logra condicionar de qué se habla y también cómo se habla, obteniendo una cobertura favorable.