Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorde Macedo, Luiz Guilherme M.
dc.creatorBorin, Antonio Carlos
dc.creatorda Silva, Alberico B. F.
dc.date2014-05-20T13:26:47Z
dc.date2016-10-25T16:46:53Z
dc.date2014-05-20T13:26:47Z
dc.date2016-10-25T16:46:53Z
dc.date2007-11-01
dc.date.accessioned2017-04-05T20:06:34Z
dc.date.available2017-04-05T20:06:34Z
dc.identifierAtomic Data and Nuclear Data Tables. San Diego: Academic Press Inc. Elsevier B.V., v. 93, n. 6, p. 931-961, 2007.
dc.identifier0092-640X
dc.identifierhttp://hdl.handle.net/11449/8684
dc.identifierhttp://acervodigital.unesp.br/handle/11449/8684
dc.identifier10.1016/j.adt.2007.06.007
dc.identifierWOS:000250967700004
dc.identifierhttp://dx.doi.org/10.1016/j.adt.2007.06.007
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/857005
dc.descriptionProlapse-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.
dc.languageeng
dc.publisherElsevier B.V.
dc.relationAtomic Data and Nuclear Data Tables
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleProlapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)
dc.typeOtro


Este ítem pertenece a la siguiente institución