Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)
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Data
2007-11-01
Autores
de Macedo, Luiz Guilherme M.
Borin, Antonio Carlos
da Silva, Alberico B. F.
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Elsevier B.V.
Resumo
Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements UP to (118)Uuo ((104)Rf, (105)Db, (106)Sg, (107)Bh, (108)Hs, (109)Mt, (110)Ds, (111)Rg, (112)Uub, (113)Uut, (114)Uuq, (115)Uup, (116)Uuh, (117)Uus, (118)Uuo) and Lr-103. These basis sets were optimized by minimizing the absolute values of the energy difference between the Dirac-Fock-Roothaan total energy and the corresponding numerical value at a milli-Hartree order of magnitude, resulting in a good balance between cost and accuracy. Parameters for generating exponents and new numerical data for some superheavy elements are also presented. (c) 2007 Elsevier B.V. All rights reserved.
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Atomic Data and Nuclear Data Tables. San Diego: Academic Press Inc. Elsevier B.V., v. 93, n. 6, p. 931-961, 2007.