AN EMPIRICAL FORCE-FIELD .1. ALKANES

A new empirical force field for saturated hydrocarbons is presented. It is applicable to gaseous and crystalline alkanes that do not contain four- or three-membered rings. The force field allows the calculation of structural, thermodynamic, and vibrational properties of both simple and highly strained molecules to an accuracy comparable to experiment. Vibrational frequencies are improved considerably as compared to MM3. (C) 1995 by John Wiley and Sons, Inc.