Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1b2 |
717.93 |
1013.31 |
2 |
1 |
Yes |
none |
none |
1a1 |
717.93 |
1013.32 |
2 |
1 |
Yes |
none |
none |
2a1 |
312.22 |
436.69 |
2 |
1 |
Yes |
none |
none |
3a1 |
47.66 |
95.30 |
2 |
1 |
Yes |
none |
none |
2b2 |
45.44 |
106.89 |
2 |
1 |
Yes |
none |
none |
4a1 |
24.30 |
81.58 |
2 |
1 |
No |
none |
B from OVGF |
3b2 |
20.82 |
81.24 |
2 |
1 |
No |
none |
B from OVGF |
5a1 |
19.60 |
75.64 |
2 |
1 |
No |
none |
B from OVGF |
1b1 |
19.44 |
74.54 |
2 |
1 |
No |
none |
B from OVGF |
1a2 |
17.31 |
88.09 |
2 |
1 |
No |
none |
B from OVGF |
4b2 |
16.80 |
94.96 |
2 |
1 |
No |
none |
B from OVGF |
6a1 |
12.44 |
56.75 |
2 |
1 |
No |
none |
Vertical ionization energy from Dyke et al, J. Chem. Soc. Far. Tr. II, 70, 1828 (1974). |
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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