Article by Prof. Angela K. Wilson Highlighted as Cover Article in J. Phys. Chem. A
An article by John A. Hannah Distinguished Professor of Chemistry Angela K. Wilson and Dr. Sasha North has the honor of adorning the cover of a recent issue of J. Phys. Chem. A.
The f-elements have complex electronic manifolds, requiring detailed analysis to decipher the many low-lying states and their corresponding properties, given the many open-shell orbitals of the actinides. In this paper, the new ab initio heavy element correlation-consistent Composite Approach (α-ccCA), was used to predict the first, second, and third ionization energies of the actinides, deciphering the complex electronic structure of the species. This is the first utilization of ccCA for actinide species.
