Rafael Masó Valentí - Exposició bibliogràfica

La Biblioteca de la Universitat de la Girona ha volgut adherir-se als actes de l'Any Masó amb la presentació de la seva primera exposició virtual

La Percepció republicana del carlisme: Una aproximació a propòsit de Valentí Almirall i Pere Coromines

Repàs de la relació entre el republicanisme i el carlisme a través de la mirada de Valentí Almirall i de Pere Coromines

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

A comparative systematic study of the CrO2F2 compound has been performed using different conventional ab initio methodologies and density functional procedures. Two points have been analyzed: first, the accuracy of results yielded by each method under study, and second, the computational cost required to reach such results. Weighing up both aspects, density functional theory has been found to be more appropriate than the Hartree-Fock (HF) and the analyzed post-HF methods. Hence, the structural characterization and spectroscopic elucidation of the full CrO2X2 series (X=F,Cl,Br,I) has been done at this level of theory. Emphasis has been given to the unknown CrO2I2 species, and specially to the UV/visible spectra of all four compounds. Furthermore, a topological analysis in terms of charge density distributions has revealed why the valence shell electron pair repulsion model fails in predicting the molecular shape of such CrO2X2 complexes