Table 1 Mulliken atomic charges for selected elements from linear transit scan calculations
SMo–HRH (Å) | CRH | HRH | Oeq | Mo | Ooxo | SMo | Sα | Sβ |
|---|---|---|---|---|---|---|---|---|
1.346 | 0.330 | 0.011 | −0.469 | 0.414 | −0.545 | −0.391 | −0.240 | −0.221 |
1.496 | 0.323 | −0.029 | −0.467 | 0.428 | −0.543 | −0.367 | −0.224 | −0.219 |
1.646 | 0.328 | −0.053 | −0.469 | 0.428 | −0.542 | −0.359 | −0.220 | −0.215 |
1.796 | 0.335 | −0.085 | −0.473 | 0.428 | −0.539 | −0.353 | −0.213 | −0.207 |
1.946 | 0.199 | 0.048 | −0.544 | 0.584 | −0.532 | −0.444 | −0.184 | −0.180 |
2.096 | 0.195 | 0.058 | −0.562 | 0.618 | −0.529 | −0.474 | −0.172 | −0.172 |
2.246 | 0.084 | 0.142 | −0.576 | 0.616 | −0.567 | −0.626 | −0.220 | −0.181 |