Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1σg |
307.14 |
435.46 |
2 |
1 |
Yes |
none |
none |
1σu |
307.05 |
436.32 |
2 |
1 |
Yes |
none |
none |
2σg |
306.85 |
435.66 |
2 |
1 |
Yes |
none |
none |
2σu |
306.84 |
435.67 |
2 |
1 |
Yes |
none |
none |
3σu |
306.69 |
436.25 |
2 |
1 |
Yes |
none |
none |
3σg |
306.69 |
436.25 |
2 |
1 |
Yes |
none |
none |
4σg |
30.43 |
47.4 |
2 |
1 |
Yes |
none |
none |
4σu |
29.23 |
48.09 |
2 |
1 |
Yes |
none |
none |
5σg |
27.74 |
49.92 |
2 |
1 |
Yes |
none |
none |
5σu |
21.3 |
45.58 |
2 |
1 |
No |
none |
none |
6σg |
19.36 |
44.32 |
2 |
1 |
No |
none |
none |
6σu |
17.65 |
35.03 |
2 |
1 |
No |
none |
none |
7σg |
17.35 |
37.02 |
2 |
1 |
No |
none |
none |
1πu |
12.94 |
27.66 |
4 |
1 |
No |
none |
none |
1πg |
11.42 |
28.91 |
4 |
1 |
No |
none |
none |
2πu |
9.55 |
31.73 |
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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