Third-order Douglas–Kroll ab initio model potential for actinide elements

A relativistic ab initio model potential (AIMP) method with the third-order Douglas–Kroll (DK3) approximation has been developed for the whole series of the actinide elements from Th to Lr. Two different cores, i.e., [Xe, 4f,5d] and [Xe, 4f], have been employed and the corresponding valence basis se...

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Veröffentlicht in:	The Journal of chemical physics 2002-08, Vol.117 (8), p.3597-3604
Hauptverfasser:	Paulovič, Jozef, Nakajima, Takahito, Hirao, Kimihiko, Seijo, Luis
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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