Research Article
Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer
Table 5
Bond lengths (Å) of the lowest states corresponding to the lowest two asymptotes.
| | Method | | | | | | | | |
| | PQ | 2.345 | 2.532 | 4.254 | 4.765 | 2.350 | 2.596 | 4.735 | 2.573 | | PT | 2.347 | 2.534 | 4.795 | 4.79 | 2.351 | 2.602 | 4.744 | 2.592 | | W91T | 2.343 | 2.517 | diss | 4.546 | 2.347 | 2.621 | dis | 5.158 | | P0T | 2.358 | 2.517 | 5.046 | 4.517 | 2.351 | 2.631 | 2.715 | 2.594 | | GP0T | 2.356 | 2.522 |
diss | 5.806 | 2.345 | 2.780 | 2.929 | 4.755 | | CB3LT | 2.343 | 2.489 | diss | diss | 2.327 | 2.613 | 2.637 | 2.572 | | B3LT | 2.371 | 2.566 | diss | 5.525 | 2.366 | 2.655 | 2.807 | 2.624 | | BLT | 2.371 | 2.587 | diss | 4.882 | 2.376 | 2.648 | diss | 2.639 | | B86T | 2.337 | 2.534 | diss | 4.583 | 2.341 | 2.611 | 4.647 | 5.370 | | LDAT | 2.265 | 2.454 | 2.764 | 4.364 | 2.267 | 2.485 | 2.702 | 5.414 | | [17]a | 2.33 | 2.48 | 3.99 | diss | 2.30 | 2.64 | 2.40 | 2.74 | | [17]b | 2.35 | 2.50 | 4.11 | diss | 2.33 | 2.69 | 2.42 | 2.92 | | [87]c | 2.41 | 2.70 | diss | diss | 2.33 | 3.22 | 2.40 | 3.05 | | [19]d | 2.38 | 2.59 | 4.36 | diss | 2.38 | 2.64 | 2.65f | 2.65f | | [88]d | 2.53 | 2.74 | diss | — | 2.51 | 2.97 | 2.64 | 3.07 | | [89]d | 2.56 | 2.70 | diss | diss | 2.48 | 2.92 | 2.64 | — | | [90]e | 2.372 | 2.53 | | | | | | | | exp | — | — | 4.49g | — | — | 3.0g | — | — |
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TPresent work calculated with aug-cc-pVTZ and Qwith aug-cc-pVQZ basis set. P, W91, P0, GP0, B86, BL, B3L, and CB3L denote PBE, BPW91, PBE0, GRAC-PBE0, BP86, BLYP, B3LYP, and CAMB3LYP, respectively. aWith DK-CASPT2. bWith DK-MRACPF. cWith CI. dWith MRCI. eWith CCSD(T). fValue are ca. gFrom [85], for [91] gives the value 3.30.
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