| Literature DB >> 18795765 |
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