Browsing by Author "107351d8-38e9-470c-9e92-ff0f92a5967d"
Now showing items 1-3 of 3
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David, Jorge; Mendizábal Emaldía, Fernando; Arratia Pérez, Ramiro (American Chemical Society, 2006)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)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 paramagnetic ...
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Pérez Villa, Andrea; David, Jorge; Fuentealba Rosas, Patricio; Restrepo, Albeiro (Elsevier B.V., 2011)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, ...