Numerical evaluation of two-electron integrals for molecular Rydberg states in systems with two active electrons

✍ Scribed by A. Henriet; C. Le Sech; F. Masnou-Seeuws

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 262 KB
• Volume: 158
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)87357-9

✦ Synopsis

In molecular systems such as alkali dimers the two-electron wavefunction can bc constructed using a limited number of configurations formed by products of two one-electron orbitals Q of the molecular ion. Starting from numerical values of the wavefunctions $ computed on a grid of points, we propose a numerical evaluation of the two-electron integrals by considermg a multiple quadrature in which the innermost integral is expressed by means of an hypergeometric function. The method is well adapted to configurations involving Rydberg or continuum orbitals 4.