Toward a microscopic description of molecular electronic systems

✍ Scribed by Renato Pucci; Marcello Baldo; Antonio Grassi; Pasquale Tomasello

• Book ID: 104579864
• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 362 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180104

✦ Synopsis

Abstract

The many‐body perturbation theory is reformulated within the dielectric function method presented in the preceding paper [12]. The self‐energy effects are explicitly considered. These corrections turn out to be important and are calculated to the same level of approximation as the corresponding local‐field terms. The method is at the moment applicable to π‐electron systems within the zero differential overlap approximation. Explicit calculations of the excitation energies for the benzene molecule, using different parametrizations, are presented. Comparison is made with the results obtained in the random phase approximation (RPA) and other schemes.