Journal of Atomic and Molecular Physics / 2012 / Article / Tab 7 / Research Article
Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer Table 7 Dissociation energies (
e
V
) of the lowest states corresponding to the lowest two asymptotes.
Method
3
Π
𝑔
3
Σ
+
𝑢
3
Π
𝑢
3
Σ
+
𝑔
1
Π
𝑔
1
Σ
+
𝑢
1
Π
𝑢
1
Σ
+
𝑔
PQ 1.626 1.347 0.0065 0.050 1.703 0.579 0.0180 0.112* PT 1.624 1.348 0.0065 0.050 1.698 0.572 0.0175 0.08* W91T 1.423 1.23 diss 0.031 1.654 0.541 diss 0.027 P0T 1.481 1.332 0.0034 0.0031 2.387 1.247 0.413 0.10 GP0T 1.43 1.316 diss 0.0148 2.385 1.111 0.270 0.279 CB3LT 1.436 1.281 diss diss 2.298 1.126 0.099 0.292* B3LT 1.45 1.189 diss 0.0033 2.226 1.125 0.393 0.148* BLT 1.514 1.181 diss 0.468 1.426 0.361 diss 0.542 B86T 1.593 1.312 diss 0.0673 1.688 0.546 0.008 0.058 LDAT 2.119 1.704 1.456 1.902 2.089 0.798 0.145 0.788 [17 ]a 1.502 1.225 0.026 diss 2.713 1.189 0.734 0.60 [17 ]b 1.457 1.204 0.110 diss 2.694 1.292 0.718 0.204 [87 ]c 0.91 0.90 diss diss 2.35 0.71 — — [19 ]d 1.21 0.95 0.016 diss 2.26 1.12 0.63 0.32 [88 ]d 1.10 0.98 — diss 2.43 1.13 0.66 — [89 ]d 1.05 0.87 diss diss 2.42 1.06 0.83 0.44 [90 ]e 1.41 1.21 — — — — — — exp — —
0
.
0
2
7
f
— —
1
.
1
1
7
g
— —
For the acronyms, see Table 5 . T,Q As in Table 5 . * See text. a With DK-CASPT2. b With DK-MRACPF. c With CI. d With MRCI. e With CCSD(T). f From [96 ]. g From [94 ] (
1
.
1
1
7
±
0
.
0
2
5
), whereas [91 ] gives the value 1.30.
