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

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 .