Relativistic Gaussian basis set calculations on one-electron ions with a nucleus of finite extent

✍ Scribed by Yasuyuki Ishikawa; Reinaldo Baretty; R.C. Binning Jr.

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 264 KB
• Volume: 121
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)87169-4

✦ Synopsis

The disadvantages of using Gaussian funcrions (GTOs) in SCF eleerronic su-ucIurc calculations are well known. The difricultics associated with Gaussians arc likely IO be more scvcrc-in relalivistic Dirac-Foek calculations. Relnlivistic eKee~ are impormm Tar core elcewms. whereas GTOs give a poor description near Ihe nucleus. By changing the boundary condition on Ihe wavefuncrion al the origin. it may be possible IO remove some of the difficulty. In calculations on O'+ and Hg79* we explore the erreel of replacing the point model of the atomic nucleus by a nucleus of liniw size. We find Hal smaller basis expansions are required for Ihe heavier nucleus in Ihe finite-nucleus model.