Chapter

Superheavy elements a prediction of their chemical and physical properties

DOI: 10.1007/BFb0116498
3 Followers
 · 
2,920 Views
  • [Show abstract] [Hide abstract]
    ABSTRACT: Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 6d elements Rf–Cn. The basis sets include SCF exponents for the occupied spinors and for the 7p shell; exponents of correlating functions for the valence shell, the 6s and 6p shells, and the 5f shell; and exponents of functions for dipole polarization of the 6d shell. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The use of the basis sets is demonstrated for some atomic and molecular systems. The basis sets are available as an Internet archive and from the Dirac program Web site, http://dirac.chem.sdu.dk.
    Theoretical Chemistry Accounts 06/2011; 129(3):603-613. DOI:10.1007/s00214-011-0906-z · 2.14 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: The current status of relativistic electronic structure theory for superheavy elements is reviewed. Recent developments in relativistic quantum theory have made it possible to obtain accurate electronic properties for the trans-actinide elements with the aim to predict their chemical and physical behaviour. The role of quantum electrodynamic effects beyond the no-virtual-pair approximation, which is usually neglected in relativistic molecular calculations, is discussed. Changes in periodic trends due to relativistic effects are outlined for the superheavy elements with nuclear charge . We also analyse the role of the negative energy states for the electronic stability of superheavy elements beyond the critical nuclear charge ( ), where the 1s state enters the negative energy continuum at .

Full-text (2 Sources)

Download
711 Downloads
Available from
May 28, 2014