Optimal control of classical anharmonic molecules represented with piecewise harmonic potential surfaces: analytic solution and selective dissociation of triatomic systems

In this paper we apply optimal control theory to manipulate the dynamics of molecular systems with anharmonic potential surfaces modelled as a series of continuous piecewise harmonic sections within the classical approximation. In analogy to the simple harmonic case, an analytic solution is possible, yet bond dissociation is allowed. This methodology was applied to several model systems. It was found that the molecular objective of selective dissociation was achieved for a model linear triatomic system.