Literature DB >> 18795765

Direct space decomposition of ELI-D: interplay of charge density and pair-volume function for different bonding situations.

Frank R Wagner1, Miroslav Kohout, Yuri Grin.   

Abstract

The topological features, i.e., gradients and curvatures of the same-spin electron pair restricted electron localizability indicator (ELI-D) in position space are analyzed in terms of those of the electron density and the pair-volume function. The analysis of the topology of these constituent functions and their interplay on ELI-D attractor formation for a number of molecules representing chemically different bonding situations allows distinguishing between different chemical bonding scenarios on a quantum mechanical basis without the recourse to orbitals. The occurrence of the Laplacian of the electron density in the expression for the Laplacian of ELI-D allows us to establish a physical link between electron localizability and electron pairing as displayed by ELI-D and the role of Laplacian of the density in this context.

Year:  2008        PMID: 18795765     DOI: 10.1021/jp8022315

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  2 in total

1.  La2Pd3Ge5 and Nd2Pd3Ge5 Compounds: Chemical Bonding and Physical Properties.

Authors:  Riccardo Freccero; Serena De Negri; Gerda Rogl; Georg Binder; Herwig Michor; Peter F Rogl; Adriana Saccone; Pavlo Solokha
Journal:  Inorg Chem       Date:  2021-02-11       Impact factor: 5.165

2.  Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase.

Authors:  Elena O Levina; Maria G Khrenova; Andrey A Astakhov; Vladimir G Tsirelson
Journal:  RSC Adv       Date:  2020-02-27       Impact factor: 4.036

  2 in total

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