Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure

✍ Scribed by D. E. Parry; M. A. Whitehead

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 295 KB
• Volume: 3
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540030219

✦ Synopsis

Abstract

Explicit functional forms for both the two‐electron Coulomb integral, (aa∣bb), and the one‐center core–orbital integrals, Z (aa∣Z~A~), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the ^3^Σ of the H~2~ molecule is unstable. These forms are generalized so that they are suitable for optimizing semiempirical predictions of experimental one‐electron properties.