Spherically symmetric axial Gaussian lobe 3d and 4f orbitals

✍ Scribed by Donald D. Shillady; David B. Talley

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 444 KB
• Volume: 3
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540030203

✦ Synopsis

Abstract

The axial Gaussian lobe orbital (AGLO) representations of 3__d__ and 4__f__ orbitals proposed by LeRouzo and Silvi have been angularly optimized to ensure spherical symmetry of filled 3__d__ and 4__f__ shells. The functions have been tested on the hydrogen atom in the presence of high quality s and p basis sets and found to provide excellent minimal Gaussian representations of polarization functions. Exact orbital degeneracy is not obtained within each shell, however. Tabulated values are given to allow arbitrary scaling of the 3__d__ and 4__f__ lobe mimic orbitals.