Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1b1 |
2854.05 |
3731.11 |
2 |
1 |
Yes |
none |
none
|
| 1a1 |
2854.05 |
3731.11 |
2 |
1 |
Yes |
none |
none |
| 1b2 |
717.75 |
1013.42 |
2 |
1 |
Yes |
none |
none |
| 2a1 |
717.75 |
1013.43 |
2 |
1 |
Yes |
none |
none |
| 3a1 |
314.78 |
436.58 |
2 |
1 |
Yes |
none |
none |
| 2b1 |
288.73 |
593.3 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
288.73 |
593.32 |
2 |
1 |
Yes |
none |
none |
| 3b1 |
219.84 |
560.9 |
2 |
1 |
Yes |
none |
none |
| 5a1 |
219.84 |
560.9 |
2 |
1 |
Yes |
none |
none |
| 1a2 |
219.75 |
562.02 |
2 |
1 |
Yes |
none |
none |
| 2b2 |
219.75 |
562.02 |
2 |
1 |
Yes |
none |
none |
| 4b1 |
219.75 |
562.02 |
2 |
1 |
Yes |
none |
none |
| 6a1 |
219.75 |
562.03 |
2 |
1 |
Yes |
none |
none |
| 7a1 |
47.42 |
93.53 |
2 |
1 |
Yes |
none |
none |
| 3b2 |
45.51 |
105.25 |
2 |
1 |
Yes |
none |
none |
| 8a1 |
32.91 |
72.08 |
2 |
1 |
Yes |
3s |
none |
| 5b1 |
31.07 |
77.79 |
2 |
1 |
No |
3s |
none |
| 9a1 |
23.35 |
83.25 |
2 |
1 |
No |
none |
B from OVGF
|
| 4b2 |
20.62 |
77.62 |
2 |
1 |
No |
none |
B from OVGF
|
| 10a1 |
19.51 |
74.04 |
2 |
1 |
No |
none |
B from OVGF
|
| 6b1 |
19.44 |
74.07 |
2 |
1 |
No |
none |
B from OVGF
|
| 2a2 |
17.21 |
86.93 |
2 |
1 |
No |
none |
B from OVGF
|
| 5b2 |
16.41 |
92.65 |
2 |
1 |
No |
none |
B from OVGF
|
| 11a1 |
16.29 |
73.68 |
2 |
1 |
No |
none |
B from OVGF
|
| 7b1 |
14.36 |
74.22 |
2 |
1 |
No |
3p |
B from expt
|
| 12a1 |
13.5 |
61.48 |
2 |
1 |
No |
3p |
B from expt
|
| 6b2 |
13.08 |
64.02 |
2 |
1 |
No |
3p |
B from expt
|
| 3a2 |
12.54 |
66.03 |
2 |
1 |
No |
3p |
B from expt
|
| 8b1 |
12.24 |
66.86 |
2 |
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
|
