A local approximation for relativistic scalar operators applied to the uranyl ion and to Au2

Autor:	Hege Strømsnes, Sutjano Jusuf, Odd Gropen, Laurent Maron, Ulf Wahlgren, Bernd Schimmelpfennig
Rok vydání:	1998
Předmět:	Physics chemistry.chemical_compound chemistry Quantum mechanics Scalar (mathematics) General Physics and Astronomy Physical and Theoretical Chemistry Uranyl Ion Computational physics
Zdroj:	Chemical Physics Letters. 287:525-530
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(98)00208-5
Popis:	The one-center approximation has been shown to be accurate in spin-orbit calculations, and in the present study this approach is extended to the scalar relativistic case. Results obtained on the uranyl ion and on Au 2 are in agreement with fully relativistic one-component calculations, provided that the deep core, taken from the separate atoms, is kept frozen. It is also shown that the one-center approximation with frozen cores gives reliable results in geometry optimizations using gradient techniques.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::623065d4bf38e126fc58d744b56a55d6 https://doi.org/10.1016/s0009-2614(98)00208-5 Zobrazit plný text záznamu Full Text from ScienceDirect