Orbital contributions to some two-electron properties

✍ Scribed by J. Largo-Cabrerizo; F. M. Duque Calvo

• Book ID: 104580080
• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 400 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180610

✦ Synopsis

Abstract

Analytical formulas are given for the orbital contributions to two‐electron properties such as 〈r〉, with n = −2, −1, 1, 2, 3, and 4, for atomic systems in which orbitals are expanded as linear combinations of Gaussian functions. Numerical values for all possible contributions in the atoms Li to Ne have been calculated at the Hartree–Fock level. These quantities are compared and discussed to show what kind of information can be obtained from such quantities. The influence of the basis set size has also been considered.