Dissociation energy of ekaplutonium fluoride E126F: The first diatomic with molecular spinors consisting of g atomic spinors
Abstract
Our ab initio allelectron fully relativistic DiracFock (DF) and nonrelativistic (NR) HartreeFock (HF) selfconsistent field (SCF) calculations predict the superheavy diatomic ekaplutonium fluoride E126F to be bound with the calculated dissociation energy of 7.44 and 10.46eV at the predicted E126F bond lengths of 2.03 and 2.18Å, respectively. The antibinding effects of relativity to the dissociation energy of E126F are ∼3eV. The predicted dissociation energy with both our NR HF and relativistic DF SCF wave functions is fairly large and is comparable to that for very stable diatomics. This is the first case, where in a diatomic, an atom has g orbital (l=4) occupied in its ground state electronic configuration and such superheavy diatomics would have occupied molecular spinors (orbitals) consisting of g atomic spinors (orbitals). This opens up a whole new field of chemistry where g atomic spinors (orbitals) may be involved in electronic structure and chemical bonding of systems of superheavy elements with Z ⩾122.
 Publication:

Journal of Chemical Physics
 Pub Date:
 February 2006
 DOI:
 10.1063/1.2173233
 Bibcode:
 2006JChPh.124g1102M
 Keywords:

 31.15.Ar;
 31.30.Jv;
 31.15.Ne;
 33.15.Fm;
 33.15.Dj;
 Ab initio calculations;
 Relativistic and quantum electrodynamic effects in atoms and molecules;
 Selfconsistentfield methods;
 Bond strengths dissociation energies;
 Interatomic distances and angles