Delocalization of bielectron formation in square-planar molecular structures

✍ Scribed by S.A. Borshch; I.N. Kotov

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 325 KB
• Volume: 187
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90499-y

✦ Synopsis

The distribution of pair of electrons in a square-planar cluster is studied. The following factors arc taken into account: interccntre electron transfer, electron repulsion at one localized orbital (Hubbard U) and electron-vibrational coupling. It is shown that in the general case the electronic state in the minima of an adiabatic surface is described by the superposition of states with electrons localized at one and at different centers. In some cases the coexistence of minima corresponding to different types of electronic distributions is possible.