Configuration interaction potential energy curves

Fig. 4. All-electron, effective potential, and average relativistic effective core potential configuration-interaction potential-energy curves of Xe2 and Xe2+. Dashed curves are from allelectron calculations and AREP curves are less repulsive than EP.

Fig. 5. Experimental and calculated configuration-interaction potential-energy curves for the two lowest 0+ states of T1H. 

If Fp and Fq (excited state) belong to the same electron configuration the potential energy curves are shifted by an equal amount due to vibronic coupling. Therefore no relative shifts are calculated for these states from first order perturbation theory in which configuration interaction (Cl) is neglected. 

CCSD(T) HeBr2 interaction potential, dashed lines correspond to the pairwise atom-atom form, while filled circles indicate the MP4 ab initio values. Open circles are for the potential values obtained using the sum of the three-body MP4 potential for HeBr2, at the specific geometries with the same basis set as in the He2Br2 calculations. Fig.Sa represents the potential energy curves as a function of the distance R between the center of masses of Br2 and He2 in the tetrahedron structure. As can be seen both forms represent well the ab initio data at this configuration. In Fig. 5b an one-... 

Figure 10.69. Potential energy curves for the five lowest energy electronic states of CH, calculated by Lie, Hinze and Liu [188] using an extended configuration interaction method.

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