Table 3.
|pq〉 | Index a | capq |
---|---|---|
|pxpx〉 | 2 | −½ |
|pxpx〉 | 3 | ¼ |
|pxpx〉 | 4 | −¼ |
|pxpy〉 | 1 | ¼ |
|pxpy〉 | 2 | ¼ |
|pxpy〉 | 3 | −¼ |
|pxpy〉 | 4 | −¼ |
|pxpz〉 | 1 | ¼ |
|pxpz〉 | 2 | ¼ |
|pxpz〉 | 3 | −¼ |
|pxpz〉 | 4 | −¼ |
|pypy〉 | 2 | −½ |
|pypy〉 | 3 | ¼ |
|pypy〉 | 4 | −¼ |
|pypz〉 | 1 | ¼ |
|pypz〉 | 2 | ¼ |
|pypz〉 | 3 | −¼ |
|pypz〉 | 4 | −¼ |
|pzpz〉 | 2 | −½ |
|pzpz〉 | 3 | ¼ |
|pzpz〉 | 4 | −¼ |
Including intermonomer quadrupole interactions will probably not be necessary in most cases. A study of 27 water dimers (10 of which were stationary points on the potential energy surface) showed that the sum of the quadrupole interactions consistently made up less than 0.5% of the total damped Coulomb interaction energy between the multipole charge distributions centered on the two oxygen atoms of each water dimer tested