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

✍ Scribed by J. Cioslowski

• Book ID: 104582786
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 595 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370308

✦ Synopsis

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.