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

Journal Article · Thu Nov 15 04:00:00 EST 2007 · Atomic Data and Nuclear Data Tables

DOI:https://doi.org/10.1016/j.adt.2007.06.007· OSTI ID:21028247

Borin, Antonio Carlos ^[1]

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1. Instituto de Quimica, Universidade de Sao Paulo, Av. Lineu Prestes 748, Sao Paulo, SP 05508-900 (Brazil)

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.

• OSTI ID: 21028247
• Journal Information: Atomic Data and Nuclear Data Tables, Journal Name: Atomic Data and Nuclear Data Tables Journal Issue: 6 Vol. 93; ISSN ADNDAT; ISSN 0092-640X
• Country of Publication: United States
• Language: English

Related Subjects

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