Prolapsefree relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)
Abstract
Prolapsefree basis sets suitable for fourcomponent relativistic quantum chemical calculations are presented for the superheavy elements up to {sub 118}Uuo ({sub 104}Rf, {sub 105}Db, {sub 106}Sg, {sub 107}Bh, {sub 108}Hs, {sub 109}Mt, {sub 110}Ds, {sub 111}Rg, {sub 112}Uub, {sub 113}Uut, {sub 114}Uuq, {sub 115}Uup, {sub 116}Uuh, {sub 117}Uus, {sub 118}Uuo) and {sub 103}Lr. These basis sets were optimized by minimizing the absolute values of the energy difference between the DiracFockRoothaan total energy and the corresponding numerical value at a milliHartree 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.
 Authors:

 Instituto de Quimica, Universidade de Sao Paulo, Av. Lineu Prestes 748, Sao Paulo, SP 05508900 (Brazil)
 Publication Date:
 OSTI Identifier:
 21028247
 Resource Type:
 Journal Article
 Journal Name:
 Atomic Data and Nuclear Data Tables
 Additional Journal Information:
 Journal Volume: 93; Journal Issue: 6; Other Information: DOI: 10.1016/j.adt.2007.06.007; PII: S0092640X(07)000435; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0092640X
 Country of Publication:
 United States
 Language:
 English
 Subject:
 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; BOHRIUM; CROSS SECTIONS; DARMSTADTIUM; DUBNIUM; ELEMENT 112; ELEMENT 113; ELEMENT 114; ELEMENT 115; ELEMENT 116; ELEMENT 117; ELEMENT 118; EVALUATED DATA; HASSIUM; LAWRENCIUM; MEITNERIUM; ROENTGENIUM; SEABORGIUM
Citation Formats
Macedo, Luiz Guilherme M de, Borin, Antonio Carlos, and Silva, Alberico B.F. da. Prolapsefree relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103). United States: N. p., 2007.
Web. doi:10.1016/j.adt.2007.06.007.
Macedo, Luiz Guilherme M de, Borin, Antonio Carlos, & Silva, Alberico B.F. da. Prolapsefree relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103). United States. https://doi.org/10.1016/j.adt.2007.06.007
Macedo, Luiz Guilherme M de, Borin, Antonio Carlos, and Silva, Alberico B.F. da. 2007.
"Prolapsefree relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)". United States. https://doi.org/10.1016/j.adt.2007.06.007.
@article{osti_21028247,
title = {Prolapsefree relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)},
author = {Macedo, Luiz Guilherme M de and Borin, Antonio Carlos and Silva, Alberico B.F. da},
abstractNote = {Prolapsefree basis sets suitable for fourcomponent relativistic quantum chemical calculations are presented for the superheavy elements up to {sub 118}Uuo ({sub 104}Rf, {sub 105}Db, {sub 106}Sg, {sub 107}Bh, {sub 108}Hs, {sub 109}Mt, {sub 110}Ds, {sub 111}Rg, {sub 112}Uub, {sub 113}Uut, {sub 114}Uuq, {sub 115}Uup, {sub 116}Uuh, {sub 117}Uus, {sub 118}Uuo) and {sub 103}Lr. These basis sets were optimized by minimizing the absolute values of the energy difference between the DiracFockRoothaan total energy and the corresponding numerical value at a milliHartree 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.},
doi = {10.1016/j.adt.2007.06.007},
url = {https://www.osti.gov/biblio/21028247},
journal = {Atomic Data and Nuclear Data Tables},
issn = {0092640X},
number = 6,
volume = 93,
place = {United States},
year = {2007},
month = {11}
}