Theoretical basis and design of the PPP model Hamiltonian

✍ Scribed by Karl Jug

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 528 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370411

✦ Synopsis

Abstract

The LCAO method is used for a discussion of the π electron approximation. The Hückel method is presented and rephrased on the basis of Löwdin orthogonalized orbitals. The background of the Pariser‐Parr‐Pople model Hamiltonian is illuminated and the method is derived from first principles. The parametrization is discussed and the scope reviewed.