13 research outputs found
Basis set effects on the electron density and spectroscopic properties of CO
Get PDFThe effect of basis set incompleteness on the deformation density of CO is studied by comparing various STO basis sets with a fully numerical (basis-free) result. A triple-zeta s, p basis plus one 3d and one 4f function appears to be practically converged. The convergence characteristics of other properties (Re, De, ωe, μ0, μ1, electric field gradient (EFG)) with respect to basis set size and type are also investigated. The convergence behaviour is similar for these properties and the deformation densities
X-ray structure of fac-IMn(CO)3(bpy) and electronic structures and transitions of the compexes fac-XMn(CO)3(bpy)(X= Cl, I) and mer-ClMn(CO)3(bpy)
Get PDFBond Stretch Isomerism Still Elusive in Linear Trimetallic Complexes. DFT Calculations on Co 3
No full textPotential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl Intermediate
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Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction
No full textLigand Effects in the Models and Mimics of Oxyhemocyanin and Oxytyrosinase. A Density Functional Study of Reversible Dioxygen Binding and Reversible O−O Bond Cleavage
No full textStructure and bonding of the noble gas - metal carbonyl complexes M(CO)5-Ng (M=Cr, Mo, W and Ng=Ar, Kr, Xe).
No full textTheoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH 3
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