Journal of Atomic and Molecular Physics

Research Article

Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Table 4

Comparison between SFH (NR state assignment) and 4-component DCH of the spectroscopic constant. Above 𝑅 𝑒 (Å), middle 𝜔 𝑒 (cm−1), and below 𝐷 𝑒 (cm−1), calculated with PBE functional and aug-cc-pVTZ basis set. For 4-component states assignment gerade, ungerade follow the symmetry of state in the first line.
3 Π 𝑔 3 Σ + 𝑢 3 Π 𝑢 3 Σ + 𝑔
SFH2.3472.5344.7954.79
4-c. 0 − 𝑔 , 0 − 𝑢 2.345—4.874—
4-c. 0 + 𝑔 , 0 + 𝑢 2.345—4.480—
4-c. 0 𝑢 , 0 𝑔 —2.534—4.553
4-c. 1 𝑔 ( 1 𝑢 ) 2.3472.5344.6254.574
4-c. 2 𝑔 , 2 𝑢 2.349—4.945—
SFH219172727
4-c. 0 − 𝑔 , 0 − 𝑢 220—6 —
4-c. 0 + 𝑔 , 0 + 𝑢 220—13—
4-c. 0 𝑢 , 0 𝑔 —172 —33
4-c. 1 𝑔 ( 1 𝑢 ) 2191721334
4-c. 2 𝑔 , 2 𝑢 219—8—
SFH130971087052405
4-c. 0 − 𝑔 , 0 − 𝑢 12934—52—
4-c. 0 + 𝑔 , 0 + 𝑢 13130—417—
4-c. 0 𝑢 , 0 𝑔 —10486—533
4-c. 1 𝑔 ( 1 𝑢 ) 1290610680235550
4-c. 2 𝑔 , 2 𝑢 13068—53—