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

Abstract

Prolapse-free basis sets suitable for four-component 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 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.

Authors:
 [1]
  1. Instituto de Quimica, Universidade de Sao Paulo, Av. Lineu Prestes 748, Sao Paulo, SP 05508-900 (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: S0092-640X(07)00043-5; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0092-640X
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. Prolapse-free 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. Prolapse-free 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. "Prolapse-free 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 = {Prolapse-free 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 = {Prolapse-free basis sets suitable for four-component 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 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.},
doi = {10.1016/j.adt.2007.06.007},
url = {https://www.osti.gov/biblio/21028247}, journal = {Atomic Data and Nuclear Data Tables},
issn = {0092-640X},
number = 6,
volume = 93,
place = {United States},
year = {2007},
month = {11}
}