Ab initio investigation of the ground and excited states of ZrO+ and NbO+

Ab initio electronic structure analysis of ground and excited states of HfN0,+

“…According to the available QZ-C-CCSD(T) and CCSD(T) results, the core electron correlation tends to shorten the bond distance (by B0.02 Å), which we have seen in our earlier studies. 48,49 The r e of the spin-orbit ground state X 2 S + 1/2 is identical to the spin-orbit effect neglected MRCI value of the ground state (i.e., 1.736 Å). Since the spin-orbit effects are insignificant for the r e of the X 2 S + , a direct comparison between coupled cluster versus experiment can be made.…”

Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: any prospects or time to retire?

“…What is special about doubly charged metal oxides? Previous high level quantum chemical work [58][59][60][61][62][63][64][65][66][67][68][69][70][71] on the electronic structure of MO À , MO 0 , MO + , and MO 2+ revealed that MO 2+ species are the only ones bearing ground or low energy states with a radical character on the oxygen terminus in energetic proximity to states with a closed-shell oxygen center. The coexistence of the two forms gives flexibility and one or the other form can be stabilized with appropriate ligands and wise choice of metal.…”