Browsing by Author "David, Jorge"
Now showing items 1-5 of 5
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Fuentealba Rosas, Patricio; David, Jorge; Guerra, Doris (2010)The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical framework for many empirical chemical concepts. In this work, the relation of some of the proposed indexes ...
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David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (AMER CHEMICAL SOC, 2006-06-26)We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit ...
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David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (ELSEVIER, 2006-04-28)We report scalar and four component relativistic density functional calculations on octacyanorhenate [Re(CN)(8)](2-) and [Re(CN)(8)](3-) complexes. The relativistic calculations predict that the molecular g-tensor of the ...
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Pérez Villa, Andrea; David, Jorge; Fuentealba Rosas, Patricio; Restrepo, Albeiro (Elsevier, 2011-04-29)Non-relativistic DFT (PW91, PBE, PB86) geometry optimizations followed by relativistic ZORA single point energy calculations on the neutral hexafluoride complexes of the series of actinides U, Np, Pu, Am, Cm, Bk, Cf, Es, ...
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David, Jorge; Fuentealba Rosas, Patricio; Restrepo, Albeiro (ELSEVIER, 2008-05-20)We present relativistic and non-relativistic ab initio treatments of the hexafluorides of group 10 metals. Non-relativistic equilibrium geometries belong to the D-4h point group while relativistic calculations afford O-h ...