Table 1
Input data for the calculations.
| Configuration term | LA | 2SA + 1 | n | l |  |
Elim | Ej | Neq | Core | Lc | 2Sc + 1 |  |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| [cm−1] | [cm−1] | [cm−1] | ||||||||||
| Covalent states | ||||||||||||
| 2p4.3P | 1 | 3 | 2 | 1 | 0 | 109 759 | 0 | 4 |  |
0 | 4 | − 0.577 |
| 2p4.3P | 1 | 3 | 2 | 1 | 0 | 136 577 | 0 | 4 |  |
2 | 2 | 0.645 |
| 2p4.3P | 1 | 3 | 2 | 1 | 0 | 150 228 | 0 | 4 |  |
1 | 2 | − 0.500 |
| 2p4.1D | 2 | 1 | 2 | 1 | 15 790 | 136 577 | 15 790 | 4 |  |
2 | 2 | 0.866 |
| 2p4.1D | 2 | 1 | 2 | 1 | 15 790 | 150 228 | 15 790 | 4 |  |
1 | 2 | − 0.500 |
| 2p4.1S | 0 | 1 | 2 | 1 | 33 715 | 150 228 | 33 715 | 4 |  |
1 | 2 | 1.000 |
| 3s.5So | 0 | 5 | 3 | 0 | 73 690 | 109 759 | 73 690 | 1 |  |
0 | 4 | 1.000 |
| 3s.3So | 0 | 3 | 3 | 0 | 76 717 | 109 759 | 76 717 | 1 |  |
0 | 4 | 1.000 |
| 2p4.3P + H(n = 2) | 1 | 3 | 2 | 1 | 0 | 109 759 | 82 259 | 4 |  |
0 | 4 | − 0.577 |
| 2p4.3P + H(n = 2) | 1 | 3 | 2 | 1 | 0 | 136 577 | 82 259 | 4 |  |
2 | 2 | 0.645 |
| 2p4.3P + H(n = 2) | 1 | 3 | 2 | 1 | 0 | 150 228 | 82 259 | 4 |  |
1 | 2 | − 0.500 |
| 3p.5P | 1 | 5 | 3 | 1 | 86 551 | 109 759 | 86 551 | 1 |  |
0 | 4 | 1.000 |
| 3p.3P | 1 | 3 | 3 | 1 | 88 553 | 109 759 | 88 553 | 1 |  |
0 | 4 | 1.000 |
| 4s.5So | 0 | 5 | 4 | 0 | 95 399 | 109 759 | 95 399 | 1 |  |
0 | 4 | 1.000 |
| 4s.3So | 0 | 3 | 4 | 0 | 96 147 | 109 759 | 96 147 | 1 |  |
0 | 4 | 1.000 |
| 3d.5Do | 2 | 5 | 3 | 2 | 97 343 | 109 759 | 97 343 | 1 |  |
0 | 4 | 1.000 |
| 3d.3Do | 2 | 3 | 3 | 2 | 97 411 | 109 759 | 97 411 | 1 |  |
0 | 4 | 1.000 |
| 4p.5P | 1 | 5 | 4 | 1 | 99 016 | 109 759 | 99 016 | 1 |  |
0 | 4 | 1.000 |
| 4p.3P | 1 | 3 | 4 | 1 | 99 603 | 109 759 | 99 603 | 1 |  |
0 | 4 | 1.000 |
| 3s.3Do | 2 | 3 | 3 | 0 | 101 065 | 136 577 | 101 065 | 1 |  |
2 | 2 | 1.000 |
| 5s.5So | 0 | 5 | 5 | 0 | 102 039 | 109 759 | 102 039 | 1 |  |
0 | 4 | 1.000 |
| 5s.3So | 0 | 3 | 5 | 0 | 102 334 | 109 759 | 102 334 | 1 |  |
0 | 4 | 1.000 |
| 3s.1Do | 2 | 1 | 3 | 0 | 102 584 | 136 577 | 102 584 | 1 |  |
2 | 2 | 1.000 |
| Ionic states | ||||||||||||
 |
0 | 4 | − | − | 109 759 | − | 103 676 | − | ||||
 |
2 | 2 | − | − | 136 577 | − | 130 494 | − | ||||
 |
1 | 2 | − | − | 150 228 | − | 144 145 | − | ||||
Notes. The notation from the LCAO model in B16 is used, and detailed descriptions are given in that paper. In short, LA and SA are the electronic orbital angular momentum and spin quantum numbers for the state of the oxygen atom; n and l are the principal and angular momentum quantum numbers for the active electron. 
is the state energy for the oxygen atom, Elim the corresponding series limit, and Ej the total asymtotic molecular energy. The zero point in the case of energies on the oxygen atom, 
and Elim, is the O I ground term, and the zero point for the asymptotic molecular energies Ej is the energy corresponding to both atoms in their ground states. Neq is the number of equivalent active electrons. LC and SC are the electronic orbital angular momentum and spin quantum numbers for the core of the oxygen atom. 
is the coefficient of fractional parentage. For covalent configurations where oxygen is neutral and/or hydrogen is in the ground state, H(1s) is implied and omitted for clarity.