Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1b1 |
562.48 |
794.45 |
2 |
1 |
No |
none |
none |
| 1a1 |
562.48 |
794.46 |
2 |
1 |
No |
none |
none |
| 2a1 |
431.59 |
602.08 |
2 |
1 |
No |
none |
none |
| 3a1 |
46.11 |
73.41 |
2 |
1 |
No |
none |
none |
| 2b1 |
41.06 |
79.40 |
2 |
1 |
No |
none |
none |
| 4a1 |
25.00 |
78.97 |
2 |
1 |
No |
none |
none |
| 5a1 |
21.60 |
56.73 |
2 |
1 |
No |
none |
none |
| 3b1 |
21.46 |
73.27 |
2 |
1 |
No |
none |
none |
| 1b2 |
21.19 |
51.57 |
2 |
1 |
No |
none |
none |
| 4b1 |
14.95 |
69.09 |
2 |
1 |
No |
none |
none |
| 1a2 |
14.40 |
65.23 |
2 |
1 |
No |
none |
none |
| 6a1 |
11.23 |
76.20 |
1 |
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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