Table 2.
|pq〉 | Index a | capq |
---|---|---|
|ss〉 | 1 | 1 |
|spx〉 | 1 | ½ |
|spx〉 | 2 | −½ |
|spy〉 | 1 | ½ |
|spy〉 | 2 | −½ |
|spz〉 | 1 | ½ |
|spz〉 | 2 | −½ |
|pxpx〉 | 1 | 1 |
|pxpy〉 | 1 | 0 |
|pxpz〉 | 1 | 0 |
|pypy〉 | 1 | 1 |
|pypz〉 | 1 | 0 |
|pzpz〉 | 1 | 1 |
This table assumes that quadrupole interactions are neglected for differential overlap between atoms on separate monomers; Table 3 of the Appendix gives the additional rows that one should add if quadrupole interactions are included (although preliminary studies have indicated that this probably will not be necessary; see footnote a of Table 3)