Relativistic and non-relativistic Hartree-Fock one-centre expansion calculations for the series CH4 to PbH4 within the spherical approximation

✍ Scribed by J.P. Desclaux; P. Pyykko

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 640 KB
• Volume: 29
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)85085-2

✦ Synopsis

This "relativistic contraction" is here found to be 0.64, where part of this work was done. 2.3 and 5.6 per cent for GeH,, SnH4 and P'oH4, respectively. This effect can be interpreted by the known fact that the s and p1j2 shells shrink [I, 161 due to re-References lativity. Orthogonality constraints propagate this effect up to the valence shell.' As seen from table 3, the va--[l] I.P. Grant, Advan. Phys. 19 (1970) 747. lence p orbital energizes are too high by about 30%, due