Potential-Energy Surfaces Using Expansion Methods and Neural Networks Chapter uri icon

abstract

  • Expansion methods have been employed for some time to represent the potentialenergy surface for molecular systems. The basic concept involved with any expansion method is to write the PES expression for an N-atom system that requires the specification of 3N-6 internal coordinates as a sum of terms each of which involves fewer than N atoms and/or fewer than (3N-6) coordinate variables. Two approaches to the implementation of this concept have been suggested. In the first approach, the focus of attention is the number of internal coordinates upon which each term in the expansion depends.

author list (cited authors)

  • Raff, L., Komanduri, R., Hagan, M., & Bukkapatnam, S.

citation count

  • 0

Book Title

  • Neural Networks in Chemical Reaction Dynamics

publication date

  • February 2012