Components of the highest occupied molecular orbitals in Ca(CO)8

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Presentation transcript:

Fig. 1 Components of the highest occupied molecular orbitals in Ca(CO)8. Components of the highest occupied molecular orbitals in Ca(CO)8. Top left: One of the doubly degenerate highest occupied Kohn-Sham (HOMO) orbitals of triplet Ca(CO)8. Top right: A HOMO of triplet [(CO)8]2– at the geometry of Ca(CO)8. Bottom left: The HOMO of triplet [(CO)8]2– computed with Ca ghost basis functions, but no Ca nucleus, added to the basis set. Bottom right: One of two nominal calcium d natural atomic orbitals that act to augment the basis functions of the triplet [(CO)8]2–. The view is perpendicular to one face of the cubic coordination geometry; carbon atoms are black, oxygen atoms red, and calcium atoms lavender. All density distributions were computed by DFT methods (M062X/Def2TZVPP) at the optimized coordinates of Wu et al. (1). Clark R. Landis et al. Science 2019;365:eaay2355 Copyright © 2019, American Association for the Advancement of Science