Molecular structures and bond lengths of the stationary points on the Na3O potential energy surface. Spin density distribution is given in bold italic when nonzero. S and T refer to singlets and triplets, respectively.
Mulliken charge distributions of local minima.
Na3O molecular orbitals for D3h singlet, C2v triplet, C2v singlet, and Cs singlet structures (contour 0.05).
Molecular orbitals involved in neutral-to-cation ionizations (D3h geometry, contour, or isovalue = 0.005). The x and y axes are in the plane of the page unless the z axis is shown explicitly in the plane next to a given orbital (contour 0.05).
BD-T1 VEDEs (eV) of singlet, ground-state structures (see Fig. 3) of Na3O−.
P3 VEDEs (eV) for the triplet state of Na3O−.
BD-T1 pole strengths for VEDEs of singlet anions.
Pole strengths for VEDEs of the triplet anion.
BD-T1 IEs (eV) of D3h and C2v Na3O calculated as EAs of Na3O+.
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