Browsing by Author "201-0491246"
Now showing items 81-89 of 89
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Chamorro, Eduardo; Toro Labbé, Alejandro; Fuentealba Rosas, Patricio (2002)The intramolecular proton-transfer reactions in some thiooxalic acid derivatives HY - C(=O)-C(=S)-XH, (1) X=O, Y=O; (2) X=O, Y=S; (3) X=S, Y=S, have been studied in the gas-phase at the B3LYP/6-311+G(d,p) level of theory. ...
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Tiznado, William; Ona, Ofelia B.; Bazterra, Víctor E.; Caputo, María C.; Facelli, Julio C.; Ferraro, Marta B.; Fuentealba Rosas, Patricio (2005)A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been ...
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Florez, Elizabeth; Tiznado, William; Mondragón, Fanor; Fuentealba Rosas, Patricio (2005)A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding ...
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Tiznado, William; Oña, Ofelia B.; Caputo, María C.; Ferraro, Marta B.; Fuentealba Rosas, Patricio (2009)A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the ...
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Cárdenas Valencia, Carlos; De Proft, Frank; Chamorro, Eduardo; Fuentealba Rosas, Patricio; Geerlings, Paul (AMER INST PHYSICS, 2008-01-17)The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based on the local density of states. In all the species, the local softness chemical reactivity of oxygen atoms at the surface ...
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Fuentealba Rosas, Patricio; Florez, Elizabeth; Tiznado Vásquez, William (2010)In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different ...
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Florez, Elizabeth; Mondragón, Fanor; Truong, Thanh N.; Fuentealba Rosas, Patricio (2006)The interaction of transition metals belonging to the group Pt-Pd-Ni and the period Ni-Cu-Zn, with an Fs center of the MgO (100) surface was investigated using density functional theory. This study was aimed at finding the ...
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Cárdenas Valencia, Carlos; Muñoz, Macarena; Contreras, Julia; Ayers, Paul W.; Gomez, Tatiana; Fuentealba Rosas, Patricio (Peking University Press, 2018)Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
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Chattaraj, Pratim K.; Fuentealba Rosas, Patricio; Jaque, Pablo; Toro Labbé, Alejandro (American Chemical Society, 1999)Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...