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Optimal CC, CH, and HH Potential Curves for the Naphthalene Crystal
Author(s) -
Mirskaya K. V.,
Kozlova I. E.,
Bereznitskaya V. F.
Publication year - 1974
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220620131
Subject(s) - naphthalene , chemistry , mole , crystallography , analytical chemistry (journal) , organic chemistry
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 .