DISPLAY OF THE FLOW OF ENERGY IN MOLECULES

In this article, we develop a method to graphically display the flow o f energy within molecules. An energy continuity equation is derived le ading to a molecular energy flux vector field. Computation of the flux calls for the intramolecular potential, any external interactions, an d the phase space trajectories of the molecular motion. The flux provi des a means to display energy flow in still frames and as a tool to vi sualize hitherto undiscovered dynamic pathways in molecules. Examples are presented that show energy flow in three molecular systems and ill ustrate the point that depiction of energy flux patterns has increasin g utility and meaning as one moves to larger molecules. Simple extensi ons to this work would also allow visualization of the flux of such qu antities as linear and angular momentum. (C) 1994 by John Wiley and So ns, Inc.