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      Dinámica de reacciones unimoleculares en fase gas: Desviaciones del comportamiento estadístico Translated title: Dynamics of unimolecular reactions in gas phase: deviations from statistical behavior

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          Translated abstract

          The present review summarizes the most relevant results of our research group obtained recently in the field of unimolecular reaction dynamics. The following processes are specifically analyzed: the isomerization, dissociation and elimination in methyl nitrite, the fragmentation reactions of the mercaptomethyl cation, the C-CO dissociation in the acetyl and propionyl radicals, and the decomposition of vinyl fluoride. In all the cases, only state- or energy-selected systems are considered. Special emphasis is paid to the possibility of systems exhibiting non-statistical behavior.

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          A robust molecular porous material with high CO2 uptake and selectivity.

          We report MPM-1-TIFSIX, a molecular porous material (MPM) based upon the neutral metal complex [Cu2(adenine)4(TiF6)2], that self-assembles through a hydrogen-bonding network. This MPM is amenable to room-temperature synthesis and activation. Gas adsorption measurements and ideal adsorbed solution theory selectivity predictions at 298 K revealed enhanced CO2 separation performance relative to a previously known variant as well as the highest CO2 uptake and isosteric heat of adsorption yet reported for an MPM. MPM-1-TIFSIX is thermally stable to 568 K and retains porosity and capacity even after immersion in water for 24 h.
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            Universal correction for the Becke-Johnson exchange potential

             ,  ,   (2010)
            The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states, and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a Hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.
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              A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules

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                Author and article information

                Contributors
                Role: ND
                Role: ND
                Journal
                qn
                Química Nova
                Quím. Nova
                Sociedade Brasileira de Química (São Paulo )
                1678-7064
                July 2002
                : 25
                : 4
                : 579-588
                Affiliations
                [1 ] Facultad de Ciencias Lagoas España
                [2 ] Universidad de Santiago de Compostela Spain
                Article
                S0100-40422002000400013
                10.1590/S0100-40422002000400013

                http://creativecommons.org/licenses/by/4.0/

                Product
                Product Information: SciELO Brazil
                Categories
                CHEMISTRY, MULTIDISCIPLINARY

                General chemistry

                RRKM calculations, classical trajectories, reaction dynamics

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