Collect. Czech. Chem. Commun. 2008, 73, 822-830

The Position-Dependent Reaction Force Constant in Bond Dissociation/Formation

Peter Politzera,b,* and Jane S. Murraya,b

a Department of Chemistry, University of New Orleans, New Orleans, LA 70148, U.S.A.
b Department of Chemistry, Cleveland State University, Cleveland, OH 44115, U.S.A.


The concept of a position-dependent reaction force constant κ(R) can be used to distinguish the two phases of bond dissociation or formation: stretched bond, κ(R) > 0, and interacting but separate fragments, κ(R) < 0. The transition between these phases is at κ(R) = 0, which coincides with the minimum (for dissociation) or maximum (for formation) of the reaction force. As was shown earlier, all of these occur (for diatomic molecules) at the separation R at which the system's energy relative to equilibrium is about 27% of its dissociation energy.

Keywords: Bond dissociation/formation; Reaction force; Position-dependent reaction force constant; Dissociation energy.

References: 11 live references.