Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1g |
314.28 |
436.27 |
2 |
1 |
No |
ion |
none |
1a2u |
314.28 |
436.3 |
2 |
1 |
No |
ion |
none |
2a1g |
31.76 |
33.19 |
2 |
1 |
No |
ion |
none |
2a2u |
29.16 |
38.1 |
2 |
1 |
No |
ion |
none |
1eu |
23.07 |
26.29 |
4 |
1 |
No |
ion |
none |
1eg |
21.38 |
30.07 |
4 |
1 |
No |
ion |
none |
3a1g |
19.04 |
30.07 |
1 |
1 |
No |
ion |
none |
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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