Ab Initio Correlated All Electron Dirac-Fock Calculations for Eka-Francium Fluoride (E119F)

作者：Miranda Patricia S; Mendes Anna Paula S; Gomes Jose S; Alves Claudio N; de Souza Aguinaldo R; Sambrano Julio R; Gargano Ricardo; de Macedo Luiz Guilherme M^*

来源：Journal of the Brazilian Chemical Society, 2012, 23(6): 1104-1113.

DOI：10.1590/S0103-50532012000600015

• super heavy elements (SHE)
• 4-component relativistic molecular calculations
• 4-component gaussian basis sets
• relativistic effects in chemistry

Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium distance R-e, harmonic frequency omega(e) and dissociation energy D-e are 2.432 angstrom, 354.97 cm(-1) and 116.92 kcal mol(-1), respectively. A 4-component prolapse free basis set for E119, an accurate analytical potential energy curve and vibrational spectra from CCSD(T) data are also reported. Our results suggest that E119F should be less ionic than lighter alkaline fluoride homologues, in contrast to the common chemical belief based on periodic trends - it would be expected in this molecule the most ionic bond possible. We also found that the charge model correction to neglect SS integrals leads to negligible errors and speed up calculations close to three times at CCSD(T) level and close to 4 times at DFT/B3LYP level.

• 出版日期2012-6