Portal de Periódicos da CAPES

Partitioning of electronic properties in two‐center, one‐electron coulombic systems

1990; Wiley; Volume: 37; Issue: 3 Linguagem: Inglês

10.1002/qua.560370308

1097-461X

Jerzy Ciosłowski,

Inorganic and Organometallic Chemistry

Abstract Separability of the Hamiltonian describing a two‐center, one‐electron Coulombic system in the prolate spherical coordinates allows for a detailed comparison between the partitioning of electronic properties based on Bader's quantum theory of atoms in molecules and the newly developed GAPT partitioning. The one‐electron systems can serve as the simplest models of the covalent and ionic bonds. The GAPT partitioning correctly describes the effects associated with the infinite range of Coulombic interactions.