Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 2a1 |
244.06 |
509.15 |
2 |
1 |
No |
none |
none |
| 1b1 |
181.00 |
477.97 |
2 |
1 |
No |
none |
none |
| 3a1 |
180.96 |
478.37 |
2 |
1 |
No |
none |
none |
| 1b2 |
180.89 |
479.07 |
2 |
1 |
No |
none |
none |
| 4a1 |
26.85 |
55.39 |
2 |
1 |
No |
none |
none |
| 2b1 |
16.34 |
35.77 |
2 |
1 |
No |
none |
none |
| 5a1 |
13.54 |
46.09 |
2 |
1 |
No |
none |
none |
| 2b2 |
10.48 |
45.68 |
2 |
1 |
No |
3p |
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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