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	𝑅𝑒 (Å)						𝜔𝑒 (cm^-1)					𝐷𝑒 (eV)
	CB3L	P0	GP0	B3L	W91	B86	CB3L	P0	GP0	B3L	W91	B86	CB3L	P0	GP0	B3L	W91	B86
^3Σ^+𝑢	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^*
^3Σ^+𝑔	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
^1Σ^+𝑢	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
^1Σ^+𝑔	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
^3Π𝑢	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^*
^3Π𝑔	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
^3Σ^+𝑢	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
^3Σ^+𝑔	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
^1Π𝑢	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
^1Π𝑔	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
^1Σ^+𝑢	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
^1Σ^+𝑔	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

All values with SFH and aug-cc-pVTZ basis set. For the acronyms, see Table 5. ∗See text.