Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1σ |
561.71 |
794.52 |
2 |
1 |
No |
none |
none |
2σ |
431.00 |
601.81 |
2 |
1 |
No |
none |
none |
3σ |
426.85 |
602.05 |
2 |
1 |
No |
none |
none |
4σ |
44.49 |
72.53 |
2 |
1 |
No |
none |
none |
5σ |
39.55 |
73.81 |
2 |
1 |
No |
none |
none |
6σ |
22.41 |
77.25 |
2 |
1 |
No |
none |
none |
1π |
21.20 |
48.88 |
4 |
1 |
No |
none |
none |
7σ |
18.95 |
60.14 |
2 |
1 |
No |
none |
none |
2π |
12.89 |
59.95 |
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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