g+ state of Mg2 a| R (bohr)b | Hartree- Fockc |
Hartree-Fock + van der Waals correlationc |
Hartree-Fock + intra-atomic correlationd |
|||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 4.50 | 13 905.7 | ... | ... | |||||||
| 5.00 | 7582.8 | 4394.1 | 9952.1 | |||||||
| 5.50 | 4196.6 | 1427.5 | 6143.8 | |||||||
| 6.00 | 2388.1 | 55.3 | 3878.4 | |||||||
| 6.50 | 1404.6 | -462.7 | 2486.0 | |||||||
| 7.00 | 850.5 | -610.1 | 1602.6 | |||||||
| 7.50 | 524.5 | -601.8 | 1030.3 | |||||||
| 12.00 | 1.1 | -96.1 | 15.4 | |||||||
|
a Energies in cm-1. b 1 bohr = 0.529 1772 Å. c Asymptotic energy = -399.228 68 hartree. d Asymptotic energy = -399.287 10 hartree. 1 hartree = 219 474.6 cm-1. |
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