Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1a1 |
2854.12 |
3731.1 |
2 |
1 |
Yes |
none |
none |
| 1e |
717.84 |
1013.43 |
4 |
1 |
Yes |
none |
none |
| 2a1 |
717.84 |
1013.44 |
2 |
1 |
Yes |
none |
none |
| 3a1 |
315.57 |
436.69 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
288.8 |
593.33 |
2 |
1 |
Yes |
none |
none |
| 5a1 |
219.91 |
560.59 |
2 |
1 |
Yes |
none |
none |
| 2e |
219.82 |
561.7 |
4 |
1 |
Yes |
none |
none |
| 6a1 |
48.36 |
90.81 |
2 |
1 |
Yes |
none |
none |
| 3e |
45.68 |
104.85 |
4 |
1 |
Yes |
none |
none |
| 7a1 |
32.17 |
75.06 |
2 |
1 |
No |
3s |
none |
| 8a1 |
24.38 |
84.17 |
2 |
1 |
No |
none |
B from OVGF |
| 4e |
21.46 |
75.96 |
4 |
1 |
No |
none |
B from OVGF |
| 9a1 |
20.3 |
72.97 |
2 |
1 |
No |
none |
B from OVGF |
| 5e |
17.6 |
85.33 |
4 |
1 |
No |
none |
B from expt |
| 6e |
16.68 |
91.05 |
4 |
1 |
No |
none |
B from expt |
| 1a2 |
15.7 |
95.03 |
2 |
1 |
No |
none |
B from expt |
| 10a1 |
15.12 |
75.61 |
2 |
1 |
No |
none |
B from expt |
| 7e |
13.1 |
64.62 |
4 |
1 |
No |
3p |
B from expt |
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
|
