화학공학소재연구정보센터
Chemical Physics Letters, Vol.348, No.1-2, 67-74, 2001
An accurate interaction potential for neon dimer (Ne-2)
The most elaborate ab initio potential of Ne-2 that is available from the literature [S.M. Cybulski, R.R. Toczylowski, 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., D-c and R-c are increased by 0.3 cm(-1) and 0.002 Angstrom. 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.