Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1σg |
306.7 |
435.59 |
2 |
1 |
Yes |
none |
none |
1σu |
306.67 |
435.92 |
2 |
1 |
Yes |
none |
none |
2σg |
306.48 |
436.23 |
2 |
1 |
Yes |
none |
none |
2σu |
306.47 |
436.28 |
2 |
1 |
Yes |
none |
none |
3σg |
29.78 |
47.66 |
2 |
1 |
Yes |
none |
none |
3σu |
27.84 |
49.54 |
2 |
1 |
Yes |
none |
none |
4σg |
20.55 |
43.58 |
2 |
1 |
No |
none |
B from OVGF |
4σu |
17.97 |
33.91 |
2 |
1 |
No |
none |
B from OVGF |
5σg |
17.24 |
36.45 |
2 |
1 |
No |
none |
B from OVGF |
1πu |
12.51 |
27.78 |
4 |
1 |
No |
none |
B from OVGF |
1πg |
10.19 |
30.47 |
4 |
1 |
No |
none |
B from CCSD(T) |
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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