A molecular ground electronic state with an occupied 5g spinor-The superheavy (E125)F molecule.

Fully relativistic calculations, primarily at the 4-component coupled-cluster singles and doubles with perturbative triples [CCSD(T)] level of theory with the Dirac-Coulomb (DC) Hamiltonian, have been carried out for the superheavy (E125)F molecule using large Gaussian basis sets. The electronic ground state is determined to have an [Og]8s25g16f3 configuration on E125 with an Ω = 6 ground state and an 8p electron largely donated to F. A Mulliken population analysis indicates that the ground state is mainly ionic with a partial charge of +0.

Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6.

The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac-Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (Oh) tungsten hexacarbonyl W(CO)6. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.

Relativistic effects for the reaction Sg + 6 CO → Sg(CO)6: Prediction of the mean bond energy, atomization energy, and existence of the first organometallic transactinide superheavy hexacarbonyl Sg(CO)6.

Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic (NR) Hartree-Fock calculations predict the DF relativistic and NR energies for the reaction: Sg + 6 CO → Sg(CO)6 as -7.39 and -6.96 eV, respectively, i.

Relativistic molecular orbital study of the optical and magnetic properties of hexachloro protactinate (IV): PaCl6(2-).

Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four Pa-Cl bond distances yield for octahedral PaCl(6) (2-) the optimized Pa-Cl bond distances of 2.758 and 2.771 Angstroms, respectively.

Dissociation energy of ekaplutonium fluoride E126F: the first diatomic with molecular spinors consisting of g atomic spinors.

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 10.46 eV at the predicted E126-F bond lengths of 2.

Electronic structure and prediction of atomization energy of naked homoleptic uranium hexacarbonyl U(CO)6.

Our ab initio all-electron fully relativistic Dirac-Fock and nonrelativistic Hartree-Fock self-consistent field (SCF) calculations predict the octahedral (Oh) uranium hexacarbonyl U(CO)6 to be bound with the calculated atomization energy of 49.84 and 48.76 eV at the predicted U-C bond lengths (assuming the C-O bond distance fixed at 1.

Calculated optical and magnetic properties of hexafluorouranate (V) anion: UF- 6.

Our ab initio all-electron Dirac-Fock and the corresponding nonrelativistic limit calculations performed at four U-F bond distances yield for octahedral UF(6) (-) the optimized U-F bond distance of 2.091 and 2.088 A, respectively.