Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 4a1 |
192.80 |
195.92 |
2 |
1 |
No |
none |
none |
| 2b2 |
140.70 |
182.56 |
2 |
1 |
No |
none |
none |
| 2b1 |
140.52 |
182.67 |
2 |
1 |
No |
none |
none |
| 5a1 |
140.45 |
182.73 |
2 |
1 |
No |
none |
none |
| 6a1 |
44.744 |
136.42 |
2 |
1 |
No |
none |
none |
| 1a2 |
44.654 |
136.55 |
2 |
1 |
No |
none |
none |
| 3b2 |
44.567 |
135.55 |
2 |
1 |
No |
none |
none |
| 3b1 |
44.414 |
136.05 |
2 |
1 |
No |
none |
none |
| 7a1 |
44.308 |
136.47 |
2 |
1 |
No |
none |
none |
| 8a1 |
18.357 |
41.292 |
2 |
1 |
No |
none |
none |
| 4b1 |
12.063 |
27.228 |
2 |
1 |
No |
none |
none |
| 9a1 |
9.132 |
35.813 |
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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