TRANSFERABLE TIGHT-BINDING POTENTIAL FOR HYDROCARBONS

A transferable tight-binding potential has been constructed for hetero atomic systems containing carbon and hydrogen. The electronic degree o f freedom is treated explicitly in this potential using a small set of transferable parameters which has been fitted to small hydrocarbons a nd radicals. Transferability to other higher hydrocarbons was tested b y comparison with ab initio calculations and experimental data. The po tential can correctly reproduce changes in the electronic configuratio n as a function of the local bonding geometry around each carbon atom. This type of potential is well suited for computer simulations of cov alently bonded systems in both gas-phase and condensed-phase systems.