Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1b1 |
560.91 |
794.52 |
2 |
1 |
No |
none |
none |
| 2a1 |
560.91 |
794.53 |
2 |
1 |
No |
none |
none |
| 3a1 |
249.31 |
509.66 |
2 |
1 |
No |
none |
none |
| 2b1 |
186.25 |
477.82 |
2 |
1 |
No |
none |
none |
| 1b2 |
186.18 |
477.98 |
2 |
1 |
No |
none |
none |
| 4a1 |
186.14 |
478.57 |
2 |
1 |
No |
none |
none |
| 5a1 |
41.53 |
76.54 |
2 |
1 |
No |
none |
none |
| 3b1 |
38.47 |
82.00 |
2 |
1 |
No |
none |
none |
| 6a1 |
23.49 |
81.17 |
2 |
1 |
No |
none |
none |
| 7a1 |
19.14 |
58.16 |
2 |
1 |
No |
none |
none |
| 4b1 |
19.06 |
74.31 |
2 |
1 |
No |
none |
none |
| 2b2 |
18.35 |
52.86 |
2 |
1 |
No |
none |
none |
| 5b1 |
14.65 |
64.71 |
2 |
1 |
No |
none |
none |
| 1a2 |
14.10 |
59.21 |
2 |
1 |
No |
none |
none |
| 8a1 |
12.50 |
66.21 |
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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