Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
3σ1g |
42.04 |
75.72 |
2 |
1 |
No |
none |
none |
2σ2u |
40.60 |
78.38 |
2 |
1 |
No |
none |
none |
4σ1g |
21.62 |
74.66 |
2 |
1 |
No |
none |
none |
3σ2u |
20.27 |
71.56 |
2 |
1 |
No |
none |
none |
1πu |
19.70 |
49.97 |
4 |
1 |
No |
none |
none |
1πg |
13.77 |
64.43 |
4 |
1 |
No |
none |
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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