Bond making and bond breaking in molecular dynamics

Abstract

The theoretical concept of a potential energy surface, so important for the accepted pictures of molecular structure and bonding, plays a key role in most current methods of molecular reaction dynamics. However, the lack of quality potential energy surfaces for anything but the smallest of systems and the great expense and difficulty in producing several surfaces and their nonadiabatic coupling terms with sufficient accuracy is becoming a hindrance to accurate reaction dynamics. The electron nuclear dynamics (END) theory provides a new way to address this 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 molecular ion and the hydrogen molecule are given for both electron transfer and chemical exchange. © 1996 John Wiley & Sons, Inc.