Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
2853.59 |
3731.11 |
2 |
1 |
Yes |
none |
none |
1a |
2853.59 |
3731.11 |
2 |
1 |
Yes |
none |
none |
2a |
717.06 |
1013.44 |
2 |
1 |
Yes |
none |
none |
3a |
312.18 |
436.49 |
2 |
1 |
Yes |
none |
none |
2a |
288.27 |
593.33 |
2 |
1 |
Yes |
none |
none |
4a |
288.27 |
593.34 |
2 |
1 |
Yes |
none |
none |
3a |
219.38 |
560.82 |
2 |
1 |
Yes |
none |
none |
5a |
219.38 |
560.81 |
2 |
1 |
Yes |
none |
none |
4a |
219.29 |
561.87 |
2 |
1 |
Yes |
none |
none |
6a |
219.29 |
561.87 |
2 |
1 |
Yes |
none |
none |
5a |
219.29 |
561.88 |
2 |
1 |
Yes |
none |
none |
7a |
219.29 |
561.88 |
2 |
1 |
Yes |
none |
none |
8a |
45.62 |
99.15 |
2 |
1 |
Yes |
none |
none |
9a |
32.63 |
67.9 |
2 |
1 |
Yes |
3s |
none |
6a |
30.46 |
79.5 |
2 |
1 |
No |
3s |
none |
10a |
22.7 |
68.93 |
2 |
1 |
No |
none |
B from OVGF |
11a |
19.22 |
61.02 |
2 |
1 |
No |
none |
B from OVGF |
7a |
17.96 |
76.43 |
2 |
1 |
No |
none |
B from OVGF |
12a |
17.9 |
72.25 |
2 |
1 |
No |
none |
B from OVGF |
13a |
14.95 |
63.9 |
2 |
1 |
No |
none |
B from OVGF |
8a |
14.39 |
67.97 |
2 |
1 |
No |
3p |
B from OVGF |
14a |
12.97 |
62.05 |
2 |
1 |
No |
3p |
B from expt |
9a |
12.37 |
64.22 |
2 |
1 |
No |
3p |
B from expt |
15a |
12.12 |
60.31 |
2 |
1 |
No |
3p |
B from expt |
10a |
11.92 |
66.07 |
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)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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