La adquisición de la interrogación: las interrogativas parciales en catalán y castellano = The acquisition of interrogatives:Wh-questions in Catalan and Spanish

En este trabajo se describe la naturaleza y secuencia de adquisición de las preguntas interrogativas parciales en niños de habla catalana y/o castellana dentro de un marco de análisis según el cual la adquisición de las estructuras lingüísticas se construye gradualmente desde estructuras concretas hasta estructuras más abstractas. La muestra utilizada se compone de 10 niños y niñas procedentes de corpus longitudinales cuyas edades van de los 17 meses a los 3 años. El análisis se ha realizado atendiendo a la estructura sintáctica de la oración, los errores, los pronombres y adverbios interrogativos, y la tipología verbal. Los resultados muestran que la secuencia de adquisición pasa por un momento inicial caracterizado por producciones estereotipadas o fórmulas, durante el cual sólo aparecen algunas partículas interrogativas en estructuras muy concretas. Posteriormente la interrogación aparece con otros pronombres y adverbios y se diversifica a otros verbos, además, no se observan errores en la construcción sintáctica. Estos resultados suponen un hecho diferencial respecto de estudios previos en lengua inglesa

Density functional energy decomposition into one- and two-atom contributions

The present work provides a generalization of Mayer's energy decomposition for the density-functional theory (DFT) case. It is shown that one- and two-atom Hartree-Fock energy components in Mayer's approach can be represented as an action of a one-atom potential VA on a one-atom density ρ A or ρ B. To treat the exchange-correlation term in the DFT energy expression in a similar way, the exchange-correlation energy density per electron is expanded into a linear combination of basis functions. Calculations carried out for a number of density functionals demonstrate that the DFT and Hartree-Fock two-atom energies agree to a reasonable extent with each other. The two-atom energies for strong covalent bonds are within the range of typical bond dissociation energies and are therefore a convenient computational tool for assessment of individual bond strength in polyatomic molecules. For nonspecific nonbonding interactions, the two-atom energies are low. They can be either repulsive or slightly attractive, but the DFT results more frequently yield small attractive values compared to the Hartree-Fock case. The hydrogen bond in the water dimer is calculated to be between the strong covalent and nonbonding interactions on the energy scale

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear relaxation first hyperpolarizability are found to be quite important in the case of two considered isomers (cis and trans). Although the double-harmonic term is found to be the largest in terms of magnitude, it is shown that the total value of the nuclear relaxation contribution to vibrational first hyperpolarizability is a result of subtle interplay of higher-order contributions. As a part of the study, we also assess the performance of long-range-corrected density functional theory in determining vibrational contributions to electric dipole (hyper)polarizabilities. In most cases, the applied long-range-corrected exchange correlation potentials amend the drawbacks of their conventional counterparts