Stochastic and deterministic dissociation dynamics of a Morse oscillator driven by impulsive interactions (Q1821572)

The aim of this paper is to study predissociation dynamics of a triatomic molecule with a simplified deterministic model, the one-dimensional Morse-oscillator excited by external forces. The Hamiltonian of this model is: \(p^ 2/2m+D(1-e^{-\alpha q})^ 2\), where q is the displacement from the equilibrium position, p is the conjugated momentum, D is the dissociation energy. The oscillator is perturbed by an impulse, which suddenly changes its velocity when it is going through the equilibrium position. Dissociation occurs, if the so called reduced velocity \(u<-1\) \((u=p/\sqrt{2mD}).\) To avoid differential equations and in connection with these increasing round-off errors and large computational time, the classical equations of motion are reduced to a discrete map. Denoting a characteristic time of the impulse function f by \(T_ 0\) and defining \(\phi =t/T_ 0\) and norming f such that, \(\max | f(\phi)| =1\), a twodimensional (u,\(\phi)\) map is defined. Its Jacobian is \(-1,\) and just on account of this property differs this map from other similar ones treated in the literature. With \(\delta\to \infty\) \((\delta =\pi \sqrt{2m/D}/2T_ 0\alpha)\) a nearly randomlike phase of the oscillator can be expected at the moment of the next impulse. (Large \(\delta\) means large frequency of the impulses, small \(\delta\) a quick oscillation frequency.) Fixed points generated by the map are classified and examined. The linearized map is investigated, too. Then discussion of the dissociation follows taking \(f(\phi)=\sin 2\pi \phi\); some very instructive numerical plots are also given, but alas the dissociation time is a very ill behaved function of its arguments. Therefore preferably the probability for the dissociation is plotted, but numerical sensitivity occurs in this case too. Finally the discrete mapping equations are approximately replaced by a set of differential equations; for this description a crucial step is the somewhat arbitrary choice of the transition probabilities and it is necessary that the phases \(\phi\) between steps are uncorrelated and random. With a special choice of the transition probabilities solution by this method and by the discrete map method are compared and on this ground a bottleneck model is suggested for the dissociation dynamics. Results are applied for a triatomic molecule consisting of a strongly bound diatomic subsystem to which an atom is weakly attached by van der Waals forces.