Generalized Extended Empirical Bond-Order Dependent Force Fields Including Nonbond Interactions

We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force elds (FF) that properly describe multiple bonds at small distances while describing nonbond (Coulomb and van der Waals) interactions at long distances. This approach is referred to as the generalized extended empirical bond-order dependent (GEEBOD) FF. In this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions (referred to as GEEBOD/BREN) and report applications on the energetics and structures of graphite crystal, dynamics of molecular crystals, and distortions of bucky tubes. Dedication: This paper is dedicated to Professor Kenichi Fukui, a scholar, a gentlemen, and a groundbreaking scientist. Professor Fukui showed us how to use quantum mechanical reasoning to understand chemical reactivity. We will miss his insight and clarity o f thought.