Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 2σ |
308.84 |
436.58 |
2 |
1 |
No |
none |
none |
| 3σ |
245.09 |
509.11 |
2 |
1 |
No |
none |
none |
| 4σ |
182.00 |
478.18 |
2 |
1 |
No |
none |
none |
| 1π |
181.94 |
478.41 |
4 |
1 |
No |
none |
none |
| 5σ |
30.24 |
59.97 |
2 |
1 |
No |
none |
none |
| 6σ |
18.75 |
58.81 |
2 |
1 |
No |
none |
none |
| 7σ |
12.76 |
44.37 |
2 |
1 |
No |
none |
none |
| 2π |
11.33 |
41.13 |
4 |
1 |
No |
none |
none |
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)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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