Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 2ag |
28.23 |
40.97 |
2 |
1 |
No |
none |
none |
| 2b2u |
21.56 |
33.49 |
2 |
1 |
No |
none |
none |
| 1b3u |
17.55 |
25.33 |
2 |
1 |
No |
none |
none |
| 3ag |
16.08 |
35.00 |
2 |
1 |
No |
none |
none |
| 1b1g |
13.74 |
28.56 |
2 |
1 |
No |
none |
none |
| 1b1u |
10.51 |
26.51 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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