Optimal CC, CH, and HH Potential Curves for the Naphthalene Crystal

Abstract

Abstract On the basis of experimental data on the structure and elasticity tensor of naphthalene crystals at low temperatures a more accurate fitting of the parameters of the C‐C, C‐H, and H‐H potential curves was made. The potential curves involved have the form φ − ( A / r 6 )+ Be −αr and the following numerical parameters: A cc = 421 (kcal/mol)Å6, B cc = 7.16 × 10 4 kcal/mol, α cc = 3.68 Å −1 ; A CH = 118 (kcal/mol) Å6, B CH = 1.86 Å 10 4 kcal/mol, Å CH = 3.94 Å −1 ; A HH = 29(kcal/mol) Å 6 , B HH × 0.49 × 10 4 kcal/mol,α HH = 4.29 Å −1 .