Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 3a1 |
28.69 |
34.45 |
2 |
1 |
No |
none |
none |
| 2b1 |
25.25 |
34.96 |
2 |
1 |
No |
none |
none |
| 4a1 |
21.86 |
33.32 |
2 |
1 |
No |
none |
none |
| 1b2 |
17.04 |
23.46 |
2 |
1 |
No |
none |
none |
| 5a1 |
16.30 |
25.80 |
2 |
1 |
No |
none |
none |
| 3b1 |
15.03 |
28.08 |
2 |
1 |
No |
none |
none |
| 1a2 |
14.53 |
27.09 |
2 |
1 |
No |
none |
none |
| 6a1 |
12.98 |
31.21 |
2 |
1 |
No |
none |
none |
| 4b1 |
12.97 |
34.09 |
2 |
1 |
No |
none |
none |
| 2b2 |
10.95 |
28.53 |
2 |
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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