Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 3a1 |
170.32 |
359.73 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
118.79 |
332.26 |
2 |
1 |
Yes |
none |
none |
| 2e |
118.85 |
331.83 |
4 |
1 |
Yes |
none |
none |
| 5a1 |
44.75 |
101.00 |
2 |
1 |
Yes |
none |
none |
| 3e |
43.95 |
106.28 |
4 |
1 |
Yes |
none |
none |
| 6a1 |
22.57 |
81.11 |
2 |
1 |
No |
none |
none |
| 4e |
20.47 |
82.42 |
4 |
1 |
No |
none |
none |
| 7a1 |
19.71 |
75.76 |
2 |
1 |
No |
none |
none |
| 5e |
19.03 |
82.66 |
4 |
1 |
No |
none |
none |
| 6e |
18.29 |
85.84 |
4 |
1 |
No |
none |
none |
| 1a2 |
17.86 |
88.76 |
2 |
1 |
No |
none |
none |
| 8a1 |
9.3 |
17.46 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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