Browsing by Author "fce4dc2d4c934855843d83bf38373038"
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A correlation‐energy functional from a correlation‐factor model
Fuentealba, (1994)In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ... 
A modified version of the electron localization function (ELF)
Fuentealba, (John Wiley and Sons Inc., 1998)Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization ... 
Atomic softness and the electric dipole polarizability
Fuentealba,; Reyes, (1993)The relations between the atomic softness and the atomic electric dipole polarizability are studied, both in a theoretical and an empirical way. For atoms and ions with one or two valence electrons a remarkably good ... 
Catalytic hydrogenation of Nbenzylideneaniline using a new complex of ruthenium(II) derived from 2ferrocenyl1,8naphthyridine
Zúñiga, C.; Moya, S. A.; Fuentealba, M.; Aranda, B.; Aguirre, P. (2011)2Ferrocenyl1,8naphthyridine (1) and cis,cis,cisdicarbonyldichlorobis (2ferrocenyl1,8naphthyridine) ruthenium(II) complex (2) have been synthesized and characterized by IR, 1HNMR spectroscopy and elemental analysis. ... 
Density Functional Study of LinHm Clusters. Electric Dipole Polarizabilities
Fuentealba,; Reyes, (1999)The dipole polarizability of a series of clusters of the type LinHm has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the ... 
Exchangecorrelation functional from a correlationfactor model
Fuentealba, (1992)A model correlation factor is used to derive an exchangecorrelation functional. The factor satisfies the cusp condition and the normalization of the secondorder density matrix. No use is made of the homogeneouselectrondensity ... 
Modified local exchange and kinetic energy functionals for atomic systems
Fuentealba, (Elsevier, 1997)New local functionals for the kinetic and HartreeFock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ... 
Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory
Espinoza,; Toro,; Fuentealba, (1979)Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ... 
Reactivity indices and response functions in density functional theory
Fuentealba, (Elsevier, 1998)The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. ... 
Synthesis, reactivity, electrochemical behaviour, and molecular structure of crown ether cyrhetrene complexes
Godoy, Fernando; Gómez, Alejandra; Agurto, Nicolás; Muñoz, Michelle; Segura, Rodrigo; Silva, Carlos; Pavéz, Jorge; Zagal Moya, José H.; Klahn, Hugo; Fuentealba, M.; Ibañez, Andres; Garland, María Teresa (Elsevier, 2015)Cyrhetrenyl crown ether complexes [(eta(5)C5H4CH=NM)Re(CO)(3)] (where M = 4benzo15crown5 (3a), 4benzo18crown6 (3b), 2methyl15crown5 (3c), or 2methyl18crown6 (3d)) were synthesised from cyrhetrenylcarboxaldehyde ... 
Theoretical characterization of linear [n]ladderanes and some isomers
Santos,; Fuentealba, M. (Elsevier, 2003)The electronic structure of the first members of the ladderane family has been theoretically studied. The compounds are predicted to be highly symmetric and stable. Their geometries, heat of formation, vibrational frequencies ... 
Transfer hydrogenation of Nbenzylideneaniline catalyzed by ruthenium complexes with pincertype phosphorus nitrogen ligands using propan2ol as the hydrogen source
Moya, S. A.; Negrete Vergara, C.; Brown, K.; Artigas, V.; Fuentealba, M.; Guerchais, V.; Aguirre, P. (Elsevier, 2017)Ruthenium complexes containing phosphorusnitrogen, pincertype (NPN) ligands show high activities and selectivities in the transfer hydrogenation of Nbenzylideneaniline using propan2ol as the hydrogen source. Such ...