Ab initio potential energy curves of Rydberg, valence and continuum states of NO

Abstract

An input mistake was found in the outer region step of our calculations of the potential energy curves of NO at some internuclear distances. The resulting errors, although small, affect the reported positions of the higher intruder states, which are slightly lowered in energy. The corrected results for the NO symmetries 2Σ+ and 2Π, corresponding to figures 4 - 7, are given below. Corrected numerical data for these and the other figures given in our paper can be obtained from our world wide web server on http://www.tampa.phys.ucl.ac.uk/moldata. The small changes in our results does not alter the discussion, except for the second paragraph of page 1982 which refers to the disappearance of the resonance 3sσ at R = 2.350 a0. This resonance now does not disappear. Figure 4. Potential energy curves of the 2Σ+ states of NO. Full light curves; Rydberg states. Only Rydberg states 3 - 6s σ and 3 - 6p σ are plotted. * mark the positions of the intruder states; full/broken curves join diabatically these states where bound/resonant. Resonances labelled nlσ and n/π are members of the Rydberg series converging to NO+(a 3Σ+) and NO+(b 3Π) respectively. Figure 5. Effective quantum number, v, of the NO(2Σ+) bound states as a function of internuclear length. Included are the Rydberg states of l. The l character of the states is indicated in the extremes. ×, s; °, p; Δ, d; , f. * mark the positions of the intruder states. Figure 6. Potential energy curves of the 2Π states of NO. Full light curves; Rydberg states. The dots in the X 2Π state are the grid of geometries calculated. Only Rydberg states 3 - 7p π are plotted. * mark the positions of the intruder states; full/broken curves join diabatically these states where bound/resonant. The resonances 3sσ and 3pπ are Rydberg states of NO+(b 3Π) and NO+(a 3Σ+) respectively. Figure 7. Effective quantum number, v, of the NO(2Π) bound states as a function of internuclear length. Symbols are the same as figure 5.