Volume 124, Issue 7, 21 February 2006
Index of content:
Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations124(2006); http://dx.doi.org/10.1063/1.2173236View Description Hide Description
We have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters. Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian-type basis sets especially designed for . We find that the dipole polarizability per atom converges rapidly to the bulk value.
Dissociation energy of ekaplutonium fluoride E126F: The first diatomic with molecular spinors consisting of atomic spinors124(2006); http://dx.doi.org/10.1063/1.2173233View Description Hide Description
Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic (NR) Hartree-Fock (HF) self-consistent field (SCF) calculations predict the superheavy diatomic ekaplutonium fluoride E126F to be bound with the calculated dissociation energy of 7.44 and at the predicted E126-F bond lengths of 2.03 and , respectively. The antibinding effects of relativity to the dissociation energy of E126F are . 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 orbital occupied in its ground state electronic configuration and such superheavy diatomics would have occupied molecular spinors (orbitals) consisting of atomic spinors (orbitals). This opens up a whole new field of chemistry where atomic spinors (orbitals) may be involved in electronic structure and chemical bonding of systems of superheavy elements with .