Potential energy curves at the level of theory for the low-lying (a) singlet and (b) triplet states of . The remaining bond length and the valence angle are fixed at and , respectively.
Potential energy curves at the level of theory for low-lying (a) singlet and (b) triplet states of . The remaining bond length and the valence angle are fixed at and , respectively.
bending potential energy curves for the low-lying singlet electronic states of . The bond lengths are fixed at .
Calculated CCSD(T) equilibrium structures compared to experiment.
Calculated spectroscopic constants of the low-lying electronic states of compared to experiment. Only valence electrons have been correlated.
Calculated relative energetics at the CCSD(T) level of theory for and . The final best estimates are given by and correspond to the DKH relativistic CCSD(T) CBS limit, all electrons correlated (except the ), with inclusion of atomic spin-orbit and zero-point vibrational effects. See the text for the details of the individual contributions.
Calculated vertical excitation energies (singlets and triplets) and MRCI oscillator strengths (singlets) for the low-lying excited states of .
Calculated equilibrium structures and energetics of the low-lying electronic states of . The geometry shifts relative to the calculated ground state values are given in parentheses.
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