Table A.2.
Input data for the N+H calculations, sorted by the energies of the covalent NH states, Ecov..
| Index | State (A + H) | SA | LA | PA | nA | lA | NA | EA/eV | Ecov./eV | Elim./eV | Core (C) |  |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 2p3 4So | 1.5 | 0 | 1 | 2 | 1 | 3 | 0.000000 | 0.000000 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 2 | 2p3 2Do | 0.5 | 2 | 1 | 2 | 1 | 3 | 2.383950 | 2.383950 | 14.545154 | N+ 2p2 3P | 0.7071 |
| 3 | 2p3 2Do | 0.5 | 2 | 1 | 2 | 1 | 3 | 2.383950 | 2.383950 | 16.433100 | N+ 2p2 1D | 0.7071 |
| 4 | 2p3 2Po | 0.5 | 1 | 1 | 2 | 1 | 3 | 3.575604 | 3.575604 | 14.545154 | N+ 2p2 3P | 0.7071 |
| 5 | 2p3 2Po | 0.5 | 1 | 1 | 2 | 1 | 3 | 3.575604 | 3.575604 | 16.433100 | N+ 2p2 1D | 0.5270 |
| 6 | 2p3 4So + H (n = 2) | 1.5 | 0 | 1 | 2 | 1 | 3 | 0.000000 | 10.198829 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 7 | 3s 4P | 1.5 | 1 | 0 | 3 | 0 | 1 | 10.332535 | 10.332535 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 8 | 3s 2P | 0.5 | 1 | 0 | 3 | 0 | 1 | 10.686888 | 10.686888 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 9 | 2p4 4P | 1.5 | 1 | 0 | 2 | 1 | 4 | 10.926844 | 10.926844 | 25.970992 | N+ 2p2 3P | 1.0000 |
| 10 | 2p4 4P | 1.5 | 1 | 0 | 2 | 1 | 4 | 10.926844 | 10.926844 | 25.970992 | N+ 2p2 1D | 1.0000 |
| 11 | 3p 2So | 0.5 | 0 | 1 | 3 | 1 | 1 | 11.602633 | 11.602633 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 12 | 3p 4Do | 1.5 | 2 | 1 | 3 | 1 | 1 | 11.758641 | 11.758641 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 13 | 3p 4Po | 1.5 | 1 | 1 | 3 | 1 | 1 | 11.841881 | 11.841881 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 14 | 3p 4So | 1.5 | 0 | 1 | 3 | 1 | 1 | 11.995575 | 11.995575 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 15 | 3p 2Do | 0.5 | 2 | 1 | 3 | 1 | 1 | 12.005929 | 12.005929 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 16 | 3p 2Po | 0.5 | 1 | 1 | 3 | 1 | 1 | 12.125052 | 12.125052 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 17 | 3s 2D | 0.5 | 2 | 0 | 3 | 0 | 1 | 12.356713 | 12.356713 | 16.433100 | N+ 2p2 1D | 1.0000 |
| 18 | 2p3 2Do + H (n = 2) | 0.5 | 2 | 1 | 2 | 1 | 3 | 2.383950 | 12.582779 | 14.545154 | N+ 2p2 3P | 0.7071 |
| 19 | 2p3 2Do + H (n = 2) | 0.5 | 2 | 1 | 2 | 1 | 3 | 2.383950 | 12.582779 | 16.433100 | N+ 2p2 1D | 0.7071 |
| 20 | 4s 4P | 1.5 | 1 | 0 | 4 | 0 | 1 | 12.856736 | 12.856736 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 21 | 4s 2P | 0.5 | 1 | 0 | 4 | 0 | 1 | 12.918978 | 12.918978 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 22 | 3d 2P | 0.5 | 1 | 0 | 3 | 2 | 1 | 12.972099 | 12.972099 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 23 | 3d 4F | 1.5 | 3 | 0 | 3 | 2 | 1 | 12.983688 | 12.983688 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 24 | 3d 4P | 1.5 | 1 | 0 | 3 | 2 | 1 | 12.999168 | 12.999168 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 25 | 3d 2F | 0.5 | 3 | 0 | 3 | 2 | 1 | 12.999906 | 12.999906 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 26 | 3d 4D | 1.5 | 2 | 0 | 3 | 2 | 1 | 13.019322 | 13.019322 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 27 | 3d 2D | 0.5 | 2 | 0 | 3 | 2 | 1 | 13.035010 | 13.035010 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 28 | 4p 2So | 0.5 | 0 | 1 | 4 | 1 | 1 | 13.201565 | 13.201565 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 29 | 4p 4Do | 1.5 | 2 | 1 | 4 | 1 | 1 | 13.244657 | 13.244657 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 30 | 4p 4Po | 1.5 | 1 | 1 | 4 | 1 | 1 | 13.268207 | 13.268207 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 31 | 4p 2Do | 0.5 | 2 | 1 | 4 | 1 | 1 | 13.294300 | 13.294300 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 32 | 4p 4So | 1.5 | 0 | 1 | 4 | 1 | 1 | 13.321559 | 13.321559 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 33 | 4p 2Po | 0.5 | 1 | 1 | 4 | 1 | 1 | 13.342725 | 13.342725 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 34 | 5s 4P | 1.5 | 1 | 0 | 5 | 0 | 1 | 13.624243 | 13.624243 | 14.545154 | N+ 2p2 3P | 1.0000 |
| 35 | 5s 2P | 0.5 | 1 | 0 | 5 | 0 | 1 | 13.648602 | 13.648602 | 14.545154 | N+ 2p2 3P | 1.0000 |
| Ionic states | ||||||||||||
| 36 | N+ 2p2 3P | 1.0 | 1 | 0 | 2 | 1 | 2 | 14.545154 | – | – | – | – |
| 37 | N+ 2p2 1D | 0.0 | 2 | 0 | 2 | 1 | 2 | 16.433100 | – | – | – | – |
Notes. Unless indicated, ground state hydrogen, H (n = 1), is implied. Note that for the 2s.2p4 3D state the binding energy of the valence electron, Elim., does not correspond to the energy of the target core; these states are included in the model via two-electron processes involving ground state hydrogen, as discussed in the text.
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