ISSN:
0040-5744
Keywords:
Key words: Relativistic effects
;
Douglas
;
Kroll
;
Hess approach
;
Heavy elements
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. Different orders in α2 of the hydrogenic energy levels are discussed. The spurious contribution of −0.2Z 5α3 of the first order Douglas–Kroll–Hess (DKH) Hamiltonian is cancelled at the second order DKH level, which recovers the energy up to the order of Z 6α4 at least to a large extent and includes also a significant part of the higher order terms. Concerning the valence shell energies of many electron atoms, their behavior is more similar to the one of the hydrogen-like 1s than of the respective nlj levels. The convergence of the α2 expansion becomes unsatisfactory for the very heavy elements.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00186443
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