Table 1 Experimental and theoretical binding energies (eV) of double core hole states in CS2 and SF6. The assignments are based on leading configurations.
Methods | |||||
|---|---|---|---|---|---|
Exp | HF | MP2 | CI | DFT | |
C*S 2 | |||||
K−2 \((3{\pi }_{u}^{\ast })\) | 635 | 637.99 | 636.04 | 637.23 | 634.60 |
K−2 \((7{\sigma }_{g}^{\ast })\) | 639 | 644.70 | 637.82 | 642.32 | 639.13 |
K−2 | — | 654.52 | 650.32 | 653.05 | 650.70 |
CS* 2 | |||||
K−2 \((5{\pi }^{\ast })\) | 5148 | 5148.38 | 5148.14 | 5148.21 | — |
K−2 \((12{\sigma }^{\ast })\) | (?) | 5150.48 | 5149.48 | 5150.05 | — |
K−2 | — | 5162.10 | 5161.84 | 5161.66 | — |
S*F 6 | |||||
K−2 \((6{{\rm{a}}}_{1g}^{\ast })\) | 5168.5 | 5173.05 | 5168.56 | 5170.14 | — |
K−2 \((6{{\rm{t}}}_{1u}^{\ast })\) | 5171 | 5175.52 | 5171.62 | 5173.18 | — |
K−2 | — | 5189.44 | 5186.74 | 5186.42 | |
SF* 6 | |||||
K−2 \((14{{\rm{a}}}_{1}^{\ast })\) | 1478.5 | 1476.30 | 1476.04 | 1476.84 | 1473.61 |
K−2 \((15{{\rm{a}}}_{1}^{\ast })\) | 1485 | 1482.95 | 1483.14 | 1482.72 | 1480.49 |
K−2 (10e*) | 1488 | 1483.80 | 1484.91 | 1484.30 | 1482.60 |
K−2 | — | 1492.28 | 1492.27 | 1491.77 | 1490.00 |
