Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
319.07 |
436.58 |
2 |
1 |
No |
ion |
none |
2a1 |
33.16 |
38.98 |
2 |
1 |
No |
ion |
none |
1b2 |
27.04 |
29.90 |
2 |
1 |
No |
ion |
none |
3a1 |
22.17 |
37.74 |
1 |
1 |
No |
ion |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
|