Electronic Structure and Chemistry of the Heaviest Elements

Pershina, V.

doi:10.1007/978-1-4020-9975-5_11

Cited by 29 publications

(26 citation statements)

References 183 publications

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“…6, 2012 of single atom events. 7 The question about the inertness of element 112, 8,9 named copernicium, 10 is a good example of the difficulty to characterize chemically the SHE.…”

Section: Introductionmentioning

confidence: 99%

“…In addition to short half-lives, the drawback of low production rates also makes chemical experiments expensive, difficult and hard to perform since macrochemical properties should be inferred on the basis of single atom events. 7 The question about the inertness of element 112, 8,9 named copernicium, 10 is a good example of the difficulty to characterize chemically the SHE.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…6, 2012 of single atom events. 7 The question about the inertness of element 112, 8,9 named copernicium, 10 is a good example of the difficulty to characterize chemically the SHE.The theoretical chemical research on SHE is not easier to perform since accurate quantum molecular calculations should be based on relativistic framework in order to obtain reliable properties. 11,12 Due to strong relativistic effects, it is also known that the behavior of the SHE does not necessarily follows the known trends for lighter homologues in chemical groups, and forecasting of properties and trends based on simple extrapolations of properties of lighter homologues may result in erroneous predictions.…”

mentioning

confidence: 99%

“…13 In fact, the chemistry of SHE may be a lot of different to what is known due to these strong relativistic effects 14 and perform relativistic calculations is often the only source of useful chemical information. 7 From all possible options used for the inclusion of relativistic effects, the most reliable is the 4-component relativistic method, 12,15 where the relativistic effects of interest for chemistry as spin-orbit or mass-velocity are included from the onset.Relatively few all electron relativistic and highly correlated calculations exist for SHE, 16 and this is particularly true for elements of the 8 th period. To the best of our knowledge, there are just three articles regarding 4-component relativistic quantum chemical calculations for such elements, one 17 for E126F, other 18 for both E119H and E120H + and another 19 for intermetallic dimers including E119Au and (E119) 2 .…”

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confidence: 99%

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Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

Miranda

Mendes

Gomes

et al. 2012

J. Braz. Chem. Soc.

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Resultados obtidos por cálculos Dirac-Fock correlacionados de 4 componentes para o fluoreto do elemento E119 (Eka-Frâncio) com base estável e precisa, livre de prolapso variacional, são reportados neste trabalho. No nível CCSD(T), a distância de equilíbrio R e , frequência harmônica w e e energia de dissociação D e são 2,432 Å, 354,97 cm -1 e 116,92 kcal mol -1 , respectivamente. Também são reportados base livre de prolapso variacional de 4 componentes para o elemento 119, uma curva analítica de energia potencial precisa e o espectro vibracional a partir dos dados obtidos no nível CCSD(T). Nossos resultados sugerem que a molécula E119F deva ser menos iônica que seus fluoretos alcalinos homólogos mais leves, em contraste com o senso químico comum baseado nas propriedades periódicas -era de se esperar nesta molécula a ligação química mais iônica possível. Também encontramos que a correção do tipo modelo de carga para negligenciar as integrais do tipo SS resulta em erros insignificantes e acelera os cálculos cerca de 3 vezes no nível CCSD(T) e cerca de 4 vezes no nível DFT/B3LYP.Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (ekafrancium) 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 w e and dissociation energy D e are 2.432 Å, 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. Keywords: super heavy elements (SHE), 4-component relativistic molecular calculations, 4-component gaussian basis sets, relativistic effects in chemistry IntroductionThe quest for super heavy nuclei began in 1940's with the synthesis of new elements with an atomic number greater than uranium, and the search for new elements was boosted with the prediction of an "island of stability" 1 for super heavy elements (SHE) with atomic numbers 114,120 and 126. [2][3][4] Some predictions estimate half-lives for isotopes with special combination of proton and neutron numbers as long as 10 8 years, as for 290 Sg 184 . 5,6 Recently, the production of the super heavy elements 112 through 118 using "hot" fusion reactions attained special chemical interest since the reported half-lives are in order of seconds, orders of magnitude longer than those of isotopes produced by "cold" fusion reactions. In addition to short half-lives, the drawback of low production rates also makes chemical experiments expensive, difficult and hard to perfo...

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“…6, 2012 of single atom events. 7 The question about the inertness of element 112, 8,9 named copernicium, 10 is a good example of the difficulty to characterize chemically the SHE.…”

Section: Introductionmentioning

confidence: 99%