Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
3a1g |
256.18 |
510.35 |
2 |
1 |
No |
none |
none |
2t1u |
193.27 |
479.25 |
6 |
1 |
No |
none |
none |
4a1g |
50.93 |
85.62 |
2 |
1 |
No |
none |
none |
3t1u |
47.09 |
101.6 |
6 |
1 |
No |
none |
none |
2eg |
45.50 |
110.3 |
4 |
1 |
No |
none |
none |
5a1g |
30.32 |
98.55 |
2 |
1 |
No |
none |
none |
4t1u |
25.61 |
83.20 |
6 |
1 |
No |
none |
none |
1t2g |
23.03 |
75.55 |
6 |
1 |
No |
none |
none |
3eg |
20.35 |
86.84 |
4 |
1 |
No |
none |
none |
1t2u |
20.06 |
90.74 |
6 |
1 |
No |
none |
none |
5t1u |
19.69 |
91.23 |
6 |
1 |
No |
none |
none |
1t1g |
15.33 |
98.29 |
6 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
|