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

Abstract

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 +0.79 on E125 and a single sigma bond involving the F 2p and E125 8p spinors. The occupied g spinor is not involved in the bonding. With the largest basis set used in this work, the (0 K) dissociation energy was calculated at the DC-CCSD(T) level of theory to be 7.02 eV. Analogous calculations were also carried out for the E125 atom, both the neutral and its cation. The lowest energy electron configuration of E125+, [Og]8s1/225g7/216f5/23 with a J = 6 ground state, was found to be similar to that in (E125)F, while the neutral E125 atom has an [Og]8s1/225g7/216f5/227d3/218p1/21 ground state electron configuration with a J = 17/2 ground state. The ionization energy (IE) of E125 is reported for the first time and is calculated to be 4.70 eV at the DC-CCSD(T) level of theory. Non-relativistic calculations were also carried out on the E125 atom and the (E125)F molecule. The non-relativistic ground state of the E125 atom was calculated to have a 5g5 ground state with an IE of just 3.4 eV. The net effect of relativity on (E125)F is to stabilize its bonding.