Generalized extended empirical bond-order dependent force fields includingnonbond interactions

We present a general approach for describing chemical processes (bond break ing and bond formation) in materials using force fields (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulom b and van der Waals) interactions at long distances. This approach is refer red to as the generalized extended empirical bond-order dependent FF. In th is paper we use the Brenner empirical bond-order dependent FF for the short -range interactions and report applications on the energetics and structure s of graphite crystal, dynamics of molecular crystals, and distortions of b ucky tubes.