Abstract

MENA ROJAS, C.  and  CHIGO ANOTA, E.. Investigación por simulación molecular de las propiedades electrónicas del plataloceno. Superf. vacío [online]. 2009, vol.22, n.3, pp.11-14. ISSN 1665-3521.

We investigated the electronic properties of metallocene containing Ag in the eclipsed (symmetry D_5h), sttagged (symmetry D_5d) and C_2vhh configurations. All this is being investigated by the Density Functional Theory (or DFT). There is used the criterion for obtaining positive frequencies of vibration as parameter of structural stability. In addition there are obtained the parameters of chemical reactivity, molecular density of states (DOS) and infrared theoretical spectrum (IR). The metastable structure according to the results is the C_2v with charge cationic and behavior of semiconductor.

Keywords : DFT Theory; Metallocenes.

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