An accurate interaction potential for neon dimer (Ne2)

The most elaborate ab initio potential of Ne2 that is available from the literature [S.M. Cybulski, R.R. Toczyłowski, J. Chem. Phys. 111 (1999) 10520] is carefully corrected for: (i) the neglect of core–core and core–valence correlation; (ii) basis set incompleteness; (iii) contributions of clusters missing in CCSD(T); and (iv) relativistic effects. These corrections have only a small influence on the potential, e.g., De and Re are increased by 0.3 cm−1 and 0.002 Å. The molecular constants that are derived from the corrected potential are close to those that have been obtained from experiments, but the former are presumably more accurate.