Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
2σ |
562.30 |
794.47 |
2 |
1 |
No |
none |
none |
3σ |
311.20 |
436.01 |
2 |
1 |
No |
none |
none |
4σ |
244.57 |
509.20 |
2 |
1 |
No |
none |
none |
5σ |
181.52 |
477.84 |
2 |
1 |
No |
none |
none |
1π |
181.41 |
478.77 |
4 |
1 |
No |
none |
none |
6σ |
41.95 |
77.75 |
2 |
1 |
No |
none |
none |
7σ |
29.58 |
59.03 |
2 |
1 |
No |
none |
none |
8σ |
21.53 |
73.79 |
2 |
1 |
No |
none |
none |
2π |
18.48 |
51.09 |
4 |
1 |
No |
none |
none |
9σ |
17.21 |
60.71 |
2 |
1 |
No |
none |
none |
3π |
11.17 |
48.83 |
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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