Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1e |
2854.01 |
3731.11 |
4 |
1 |
Yes |
none |
none |
| 1a1 |
2854.01 |
3731.11 |
2 |
1 |
Yes |
none |
none |
| 2a1 |
717.61 |
1013.44 |
2 |
1 |
Yes |
none |
none |
| 3a1 |
313.98 |
436.69 |
2 |
1 |
Yes |
none |
none |
| 2e |
288.69 |
593.35 |
4 |
1 |
Yes |
none |
none |
| 4a1 |
288.68 |
593.37 |
2 |
1 |
Yes |
none |
none |
| 3e |
219.79 |
560.78 |
4 |
1 |
Yes |
none |
none |
| 5a1 |
219.79 |
560.77 |
2 |
1 |
Yes |
none |
none |
| 4e |
219.7 |
561.92 |
4 |
1 |
Yes |
none |
none |
| 6a1 |
219.7 |
561.93 |
2 |
1 |
Yes |
none |
none |
| 1a2 |
219.7 |
561.93 |
2 |
1 |
Yes |
none |
none |
| 5e |
219.7 |
561.93 |
4 |
1 |
Yes |
none |
none |
| 7a1 |
46.34 |
98.58 |
2 |
1 |
Yes |
none |
none |
| 8a1 |
33.76 |
66.93 |
2 |
1 |
Yes |
3s |
none |
| 6e |
30.91 |
79.06 |
4 |
1 |
No |
3s |
none |
| 9a1 |
22.21 |
80.24 |
2 |
1 |
No |
none |
B from OVGF
|
| 7e |
18.46 |
75.76 |
4 |
1 |
No |
none |
B from OVGF
|
| 10a1 |
18.46 |
66.19 |
2 |
1 |
No |
none |
B from OVGF
|
| 8e |
15 |
66.8 |
4 |
1 |
No |
none |
B from OVGF
|
| 11a1 |
13.5 |
61.53 |
2 |
1 |
No |
3p |
B from expt
|
| 9e |
13 |
63.56 |
4 |
1 |
No |
3p |
B from expt
|
| 10e |
12.2 |
65.86 |
4 |
1 |
No |
3p |
B from expt
|
| 2a2 |
11.8 |
68.22 |
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
|
