Spin-free quantum chemistry. XVII. The Hückel–Hubbard theory and the Woodward–Hoffmann rules

✍ Scribed by F. A. Matsen

• Publisher: John Wiley and Sons
• Year: 1976
• Tongue: English
• Weight: 447 KB
• Volume: 10
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560100312

✦ Synopsis

Abstract

We have developed a many‐body version of Woodward–Hoffmann theory which is capable of rapid computation of π‐electronic surfaces. This theory, called the Hückel–Hubbard theory, employs Hückel parameters as reaction coordinates and the Hubbard parameter for electron repulsion. We apply it to the cis‐trans isomerization of ethylene and to several pericyclic reactions.