Direct space decomposition of ELI-D: interplay of charge density and pair-volume function for different bonding situations.
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.
Wagner
Frank R
FR
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Strasse 40, 01187 Dresden, Germany. wagner@cpfs.mpg.de
Kohout
Miroslav
M
Grin
Yuri
Y