Browsing by Author "7591f53f-576c-4a82-88e2-6b121a088055"
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Mendizábal Emaldía, Fernando; Burgos, Darwin; Olea Azar, Claudio (Elsevier, 2008)The electronic structure and spectroscopic properties of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) were studied at the HF, MP2 and PBE levels. The interaction between [Hg3(o-C6F4)3] and benzene at the HF and MP2 levels was ...
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Mendizábal Emaldía, Fernando; Burgos, Darwin; Olea Azar, Claudio (2009)The platinum-platinum attraction and the spectroscopic properties of [Pt3(μ-CO)3(CO)3]n-2 (n = 3-5) were studied at the PBE level. Theoretical calculations are in agreement with experimental geometries. The absorption ...
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Burgos, Darwin; Olea Azar, Claudio; Mendizábal Emaldía, Fernando (2012)Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local ...
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Mendizábal Emaldía, Fernando; Donoso, Daniela; Burgos, Darwin (2011)Ab initio calculations suggest that a series of clusters of the [Pt 3(μ-L)3(L′)3(μ3-H] + type (L = CO, SO2, CNH; L′ = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. ...