Finite nucleus effects on relativistic energy corrections

✍ Scribed by Kenneth G. Dyall; Knut Fægri Jr.

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 489 KB
• Volume: 201
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85028-m

✦ Synopsis

The effect of using a finite nucleus model in quantum-chemical calculations is examined. Relativistic corrections from the firstorder Foldy-Wouthuysen terms are affected indirectly by the change in wavefunction, but also directly as a result of revised expressions for the Darwin and spin-orbit terms due to the change in nuclear potential. A calculation for the Rn atom indicates that the mass-velocity and Darwin corrections are much more sensitive to the finite nucleus than the non-relativistic total energy, but that the total contribution for these two mrms is quite stable provided the revised form of the Darwin term is used. The spinorbit interaction is not greatly affected by the choice of nuclear model.