Browsing by Author "Simón-Manso, Y."

Now showing items 1-5 of 5

    • Basis set superposition error in atomic cluster calculations 
      Fuentealba Rosas, Patricio; Simón-Manso, Y. (Elsevier, 1999)
      In this work, the basis set superposition error (BSSE) has been analyzed for the systems Cu2, Cu3, Cu6 and Cu13 as prototypes of metallic clusters. Various basis sets have been tested. In addition, pseudopotentials of 1- ...
    • Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity 
      Pérez, Patricia; Simón-Manso, Y.; Aizman, Arie; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2000)
      Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...
    • Molecular electronic excitations and the minimum polarizability principle 
      Fuentealba Rosas, Patricio; Simón-Manso, Y.; Chattaraj, Pratim K. (American Chemical Society, 2000)
      The validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in the case of the maximum hardness principle. Twelve diatomic ...
    • On the location of the electron lone pair of XeF6 and related molecules 
      Simón-Manso, Y.; Fuentealba Rosas, Patricio (Elsevier, 2003)
      Theoretical results based on the use of the electron localization function confirmed, for the first time, the predictions of the valence shell electron pair repulsion model about the electron lone pair on the XeF6 and ...
    • Static dipole polarizabilities through density functional methods 
      Fuentealba Rosas, Patricio; Simón-Manso, Y. (American Chemical Society, 1997)
      Various density functionals have been tested in calculating atomic and molecular dipole polarizabilities. For atoms, it has been found that the results are not competitive with more sophisticated ab initio methods. Exchange ...