Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
1a |
2853.51 |
3731.1 |
2 |
1 |
Yes |
none |
none |
1a |
717.11 |
1013.43 |
2 |
1 |
Yes |
none |
none |
| 2a |
717.11 |
1013.44 |
2 |
1 |
Yes |
none |
none |
| 3a |
312.9 |
436.5 |
2 |
1 |
Yes |
none |
none |
| 4a |
288.19 |
593.31 |
2 |
1 |
Yes |
none |
none |
| 5a |
219.3 |
560.68 |
2 |
1 |
Yes |
none |
none |
| 2a |
219.21 |
561.68 |
2 |
1 |
Yes |
none |
none |
| 6a |
219.21 |
561.69 |
2 |
1 |
Yes |
none |
none |
| 7a |
46.58 |
94.75 |
2 |
1 |
Yes |
none |
none |
| 3a |
44.79 |
105.27 |
2 |
1 |
Yes |
none |
none |
| 8a |
31.56 |
73.48 |
2 |
1 |
No |
3s |
none |
| 9a |
23.81 |
72.65 |
2 |
1 |
No |
none |
B from OVGF |
| 10a |
20.33 |
60.07 |
2 |
1 |
No |
none |
B from OVGF |
| 4a |
20.01 |
77.65 |
2 |
1 |
No |
none |
B from OVGF |
| 11a |
18.9 |
74.24 |
2 |
1 |
No |
none |
B from OVGF |
| 5a |
16.78 |
87.64 |
2 |
1 |
No |
none |
B from OVGF |
| 6a |
16.03 |
92.07 |
2 |
1 |
No |
none |
B from OVGF |
| 12a |
16.08 |
74.33 |
2 |
1 |
No |
none |
B from OVGF |
| 13a |
13.91 |
69.02 |
2 |
1 |
No |
none |
B from OVGF |
| 7a |
12.4 |
63.97 |
2 |
1 |
No |
3p |
B from CCSD(T) |
| 14a |
12.35 |
61.63 |
2 |
1 |
No |
3p |
B from CCSD(T) |
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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