Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1σ |
718.06 |
1013.66 |
2 |
1 |
Yes |
none |
none |
| 2σ |
309.67 |
436.92 |
2 |
1 |
Yes |
none |
none |
| 3σ |
46.66 |
101.39 |
2 |
1 |
Yes |
none |
none |
| 4σ |
23.40 |
79.50 |
2 |
1 |
No |
none |
B from OVGF |
| 1π |
19.13 |
81.28 |
4 |
1 |
No |
none |
B from OVGF |
| 5σ |
14.51 |
49.63 |
2 |
1 |
No |
none |
B from OVGF |
| 2π |
9.11 |
43.27 |
1 |
1 |
No |
none |
Vertical ionization energy from Dyke et al, J. Chem. Phys. 80, 1382 (1984). |
B: Binding Energy
U: Average Kinetic Energy
N: Electron Occupation Number
Q: Dipole Constant
Double Ion.: Double Ionization Included
Special Calc.: Modified BEB theory (if appropriate)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
|
