Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
σg2s |
245.93 |
509.43 |
2 |
1 |
No |
none |
none |
σu2s |
245.92 |
509.55 |
2 |
1 |
No |
none |
none |
πu2p |
182.72 |
478.98 |
4 |
1 |
No |
none |
none |
πg2p |
182.72 |
478.28 |
4 |
1 |
No |
none |
none |
σg2p |
182.81 |
478.98 |
2 |
1 |
No |
none |
none |
σu2p |
182.90 |
478.55 |
2 |
1 |
No |
none |
none |
σg3s |
29.25 |
60.84 |
2 |
1 |
No |
3s |
none |
σu3s |
22.35 |
72.54 |
2 |
1 |
No |
3s |
none |
σg3p |
13.42 |
54.39 |
2 |
1 |
No |
3p |
none |
πu3p |
12.59 |
43.13 |
4 |
1 |
No |
3p |
none |
πg3p |
9.36 |
56.46 |
2 |
1 |
No |
3p |
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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