Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 2b1 |
287.96 |
592.82 |
2 |
1 |
No |
none |
none |
| 2a1 |
287.96 |
592.83 |
2 |
1 |
No |
none |
none |
| 3b1 |
219.03 |
561.33 |
2 |
1 |
No |
none |
none |
| 3a1 |
219.03 |
561.33 |
2 |
1 |
No |
none |
none |
| 1a2 |
219.00 |
561.91 |
2 |
1 |
No |
none |
none |
| 1b2 |
219.00 |
561.90 |
2 |
1 |
No |
none |
none |
| 4a1 |
218.99 |
562.11 |
2 |
1 |
No |
none |
none |
| 4b1 |
218.99 |
562.12 |
2 |
1 |
No |
none |
none |
| 5a1 |
210.54 |
297.11 |
2 |
1 |
No |
none |
none |
| 6a1 |
31.63 |
72.59 |
2 |
1 |
Yes |
none |
none |
| 5b1 |
30.17 |
81.29 |
2 |
1 |
Yes |
3s |
none |
| 7a1 |
17.23 |
59.65 |
2 |
1 |
No |
none |
none |
| 6b1 |
14.69 |
58.76 |
2 |
1 |
No |
none |
none |
| 8a1 |
13.40 |
55.60 |
2 |
1 |
No |
none |
none |
| 2b2 |
13.23 |
52.48 |
2 |
1 |
No |
3p |
none |
| 2a2 |
11.81 |
61.79 |
2 |
1 |
No |
3p |
none |
| 7b1 |
11.40 |
66.50 |
2 |
1 |
No |
3p |
none |
| 9a1 |
8.75 |
32.62 |
1 |
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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