Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac-2, Th-2, Pa-2, and U-2. Scalar relativistic effects and spin-orbit coupling have been included in the calculations. In the Ac-2 and Th-2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f o
