Table 1. Extreme Points along Energy Curves of Representative Low-Lying States of H2+, Including Minima and Maxima (If They Exist) Denoted as Rmin and Rmax, Respectivelya.
state | Rmin | Emin – ED | Rmax | Emax – ED |
---|---|---|---|---|
1sσ | 2.0 | –1.03 × 10–1 | ||
2pσ | 12.5 | –6.08 × 10–5 | ||
3dσ | 8.8 | –5.00 × 10–2 | ||
4fσ | 20.9 | –5.66 × 10–3 | ||
4dσ | 17.8 | –3.26 × 10–3 | 43.5 | 1.65 × 10–4 |
5gσ | 23.9 | –2.27 × 10–3 | ||
2pπ | 7.9 | –9.51 × 10–3 | 25.8 | 1.44 × 10–4 |
Their energies, Emin and Emax, are shown relative to their respective dissociation limit ED. Some states, such as 2sσ, 3pσ, and 3sσ, have neither maximum nor minimum and are not listed in the table. All values are in atomic units. Here we note that the shallow minimum of 2pσ has also been reported in ref (4).