Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
2σg |
310.28 |
436.25 |
2 |
1 |
No |
none |
none |
2σu |
244.77 |
509.19 |
2 |
1 |
No |
none |
none |
3σg |
244.77 |
509.21 |
2 |
1 |
No |
none |
none |
3σu |
181.71 |
478.04 |
2 |
1 |
No |
none |
none |
4πg |
181.71 |
478.08 |
2 |
1 |
No |
none |
none |
1πg |
181.62 |
478.73 |
4 |
1 |
No |
none |
none |
1πu |
181.62 |
478.73 |
4 |
1 |
No |
none |
none |
5σg |
31.38 |
56.26 |
2 |
1 |
No |
none |
none |
4σu |
27.97 |
63.47 |
2 |
1 |
No |
none |
none |
6σg |
18.43 |
63.21 |
2 |
1 |
No |
none |
none |
5σu |
15.88 |
58.27 |
2 |
1 |
No |
none |
none |
2πu |
14.44 |
37.86 |
4 |
1 |
No |
none |
none |
2πg |
10.07 |
48.07 |
4 |
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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