Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 2a1 |
167.24 |
360.26 |
2 |
1 |
No |
none |
none |
| 1b2 |
115.63 |
330.80 |
2 |
1 |
No |
none |
none |
| 1b1 |
115.59 |
332.16 |
2 |
1 |
No |
none |
none |
| 3a1 |
115.57 |
332.72 |
2 |
1 |
No |
none |
none |
| 4a1 |
18.414 |
29.633 |
2 |
1 |
No |
none |
none |
| 2b1 |
12.582 |
22.138 |
2 |
1 |
No |
none |
none |
| 5a1 |
8.92 |
28.095 |
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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