Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson

Autor(es)

Dias, Anne Kellen de Nazare dos Reis ; Sousa, Julielson dos Santos ; Gusmao, Eriosvaldo Florentino ; Haiduke, Roberto Luiz Andrade

• Tipo de documento: Artigo Científico
• Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 144, n. 4, p. 8-pg., 2025-04-01.

Resumo

A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is used to develop small and medium size relativistic prolapse-free Gaussian basis sets (SRPF and MRPF, respectively) for heavy and superheavy elements from 87 Fr to (118)Og. These basis sets are designed to work with uniform sphere and Gaussian nuclear models. The complete elimination of variational prolapse is achieved by exploring the characteristics of the p-GCDF method. The largest error obtained with respect to reference values of Dirac-Fock-Coulomb energies from the Gaussian nuclear model are 43.1 and 100.9 mHartree, respectively, for MRPF and SRPF sets, which occur for (118)Og. The largest sizes of MRPF and SRPF sets are 31s27p17d12f and 28s24p15d10f, respectively. Thus, to our knowledge, these are the smallest sets free of variational prolapse ever devel-oped for such elements. (AU)

• Processo FAPESP: 22/05138-0 - Desenvolvimento e complementação de conjuntos mais compactos de funções de base sem prolapso variacional para cálculos relativísticos
• Beneficiário: Roberto Luiz Andrade Haiduke
• Modalidade de apoio: Auxílio à Pesquisa - Regular