BOND MAKING AND BOND BREAKING IN MOLECULAR-DYNAMICS

The theoretical concept of a potential energy surface, so important fo r the accepted pictures of molecular structure and bonding, plays a ke y role in most current methods of molecular reaction dynamics. However , the lack of quality potential energy surfaces for anything but the s mallest of systems and the great expense and difficultly in producing several surfaces and their nonadiabatic coupling terms with sufficient accuracy is becoming a hindrance to accurate reaction dynamics. The e lectron nuclear dynamics (END) theory provides a new way to address th is problem by circumventing the use of potential energy surfaces while accounting fully for nonadiabatic couplings. Preliminary results for the prototypical low-energy reactive collision between the hydrogen mo lecular ion and the hydrogen molecule are given for both electron tran sfer and chemical exchange. (C) 1996 John Wiley & Sons, Inc.