Research Article
Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer
Table 8
Higher states corresponding to higher asymptotes see Table
2 and text.
| State | (Å) | (cm-1) | (eV) | CB3L | P0 | GP0 | B3L | W91 | B86 | CB3L | P0 | GP0 | B3L | W91 | B86 | CB3L | P0 | GP0 | B3L | W91 | B86 |
| | 2.527 | 2.546 | 2.711 | 2.578 | 2.531 | 2.532 | 168 | 164 | 115 | 150 | 163 | 160 | 0.914 | 0.938 | 0.174 | 0.636* | 0.555 | 0.644* | | 2.737 | 2.769 | 5.772 | 2.802 | 2.71 | 2.714 | 185 | 196 | 23 | 168 | 193 | 186 | 0.533 | 0.728 | 0.596 | 0.421 | 0.118 | 0.094 | | 2.60 | 2.630 | 2.787 | 2.679 | 2.622 | 2.605 | 149 | 142 | 92 | 120 | 134 | 140 | 0.839 | 0.677 | 0.231 | 0.583 | 0.513 | 0.539 | | 3.444 | 3.388 | 8.434 | 3.449 | 3.256 | 3.21 | 174 | 146 | 19 | 118 | 131 | 139 | 0.339 | 0.333 | 0.383 | 0.097 | 0.152 | 0.153 | | 2.919 | 3.080 | 3.162 | 3.352 | 3.323 | 3.451 | 99 | 82 | 72 | 59 | 51 | 45 | 1.416 | 0.95 | 0.90 | 0.646* | 0.039 | 0.040* | | 2.487 | 2.504 | 4.748 | 2.524 | 2.491 | 2.485 | 178 | 174 | 41 | 163 | 171 | 172 | 1.140 | 0.434 | 0.635 | 0.213* | 0.143 | 0.20 | | 2.519 | 2.532 | diss | 2.551 | 2.546 | 2.506 | 172 | 171 | diss | 158 | 166 | 164 | 0.905 | 0.270 | diss | 0.515 | 0.482 | 0.480 | | 2.569 | 2.583 | diss | 2.603 | 2.513 | 2.563 | 153 | 150 | diss | 145 | 140 | 150 | 0.247 | 0.158* | diss | 0.163* | 0.150 | 0.157 | | 3.650 | 5.750 | 6.209 | 9.026 | diss | diss | 123 | 14 | 22 | 12 | diss | diss | 1.50 | 0.483 | 0.486 | 0.274 | diss | diss | | 2.459 | 2.482 | 6.317 | 2.495 | 2.472 | 2.465 | 190 | 184 | 26 | 174 | 180 | 182 | 1.417 | 0.344 | 0.482 | 0.46* | 0.43 | 0.393 | | 2.534 | 2.555 | diss | 2.585 | 2.537 | 2.533 | 169 | 167 | diss | 155 | 162 | 159 | 1.125 | 0.302* | diss | 0.50* | 0.561 | 0.560 | | 2.704 | 2.682 | diss | 4.237 | 2.616 | 2.583 | 281 | 288 | diss | 296 | 244 | 210 | 0.517* | 0.298 | diss | 0.218* | 0.146 | 0.165 |
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All values with SFH and aug-cc-pVTZ basis set. For the acronyms, see Table 5. See text.
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