Abstract:Neodymium dioxide (NdO 2 ) and samarium dioxide cation (SmO 2 2+ ) are isoelectronic molecules. Here we used calculations of the spin−orbit-free wave functions to study and compare their geometries, spin states, and bonding. We used Kohn−Sham density functional theory with the B97-1 exchange-correlation functional to optimize the geometries and found that the two molecules have different ground spin states and structures. NdO 2 favors a linear ONdO triplet structure, and SmO 2 2+ favors a linear SmOO 2+ quinte… Show more
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