Table 3.
Experimental and calculated orbital ionization energies (eV) for bands A, B and C of Cp2V(S2C2H2) and Cp2V(bdt)
| Band | I.E.a | Labelb | Kohn-Sham Orbital Energyc | ΔSCFd | ||
|---|---|---|---|---|---|---|
| α-spin | β-spin | Singlet | Triplet | |||
| Cp2V(S2C2H2) | ||||||
| A | 6.06 | V d1/Sπ+ | -3.87 | 6.12 | ||
| B | 6.67 | V d1/Sπ+ | -4.91 | -4.40 | 7.10 | 6.57 |
| C | 7.70 | Sπ- | -5.68 | -5.50 | 7.91 | 7.77 |
| Cp2V(bdt) | ||||||
| A | 6.17 | V d1/Sπ+ | -4.21 | 6.22 | ||
| B | 6.78 | V d1/Sπ+ | -5.21 | -4.83 | 7.18 | 6.77 |
| C | 7.17 | Sπ- | -5.36 | -5.11 | 7.27 | 7.10 |
a
Experimental vertical ionization energy.
b
Primary character.
c
The calculated orbital energy for the ground state.
d
The difference in total energy between molecular ground state, and the molecule with an electron removed from the specified orbital.