ListarQFA_Articles por tema "quantum theory of atoms in molecules"
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Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
Springer Verlag (2017)The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) ... -
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
American Chemical Society (2014-02)The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron ...