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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Nuclear electric quadrupole moment of gold from the molecular method

Texto completo
Autor(es):
Santiago, Regis Tadeu [1] ; Andrade Haiduke, Roberto Luiz [1]
Número total de Autores: 2
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Physical Review A; v. 91, n. 4 APR 30 2015.
Citações Web of Science: 3
Resumo

The nuclear electric quadrupole moment (NQM) of gold is reviewed by means of the molecular method and data from as many as 15 linear systems. The electric-field gradients (EFGs) used to this end were obtained with the Dirac-Coulomb Hamiltonian and coupled-cluster theory, CCSD(T) and CCSD-T, by means of an augmented relativistic basis set for gold. The direct approach was found to be inadequate for the diatomic molecules investigated, which is probably due to improper treatment of the static electron correlation. However, these effects are much less relevant for OCAuX (X = F, Cl, Br, and I) complexes. Thus, the indirect version of the molecular method is preferred in this case. Hence, a NQM value of 515(15) mb is determined for Au-197 from linear regressions performed with the best EFGs determined for ten of these systems. (AU)

Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
Beneficiário:Roberto Luiz Andrade Haiduke
Linha de fomento: Auxílio à Pesquisa - Regular