Distributed polarizabilities using the topological theory of atoms in molecules

✍ Scribed by János G. Ángyán; Georg Jansen; Michel Loss; Christof Hättig; Bernd A. Heß

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 599 KB
• Volume: 219
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)87056-x

✦ Synopsis

Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape and symmetry and maintains a remarkable stability of the individual atomic polarizability components with respect to basis set extension, exemplified by the molecules CO, H20, NH3 and BFs.