Journal of Chemical Physics, Vol.104, No.9, 3217-3226, 1996
Dynamic Curve Crossing of an Atom Interacting with a Set of Atoms in 3 Dimensions
A general method is presented for computing the probability of an atomic curve crossing in three dimensions (3D). This method enables one to compute this probability totally dynamically, under conditions of random scattering with a cluster of atoms. A 3D Landau-Zener diabatic curve crossing probability calculation is shown how to be built into 3D atom-group of atoms trajectory dynamics calculations. The objective of this method is to mirror real dynamical systems as closely as possible by theory. The atom is assumed to be confined to the cluster of atoms, so that it makes a sequence of attempted crossovers until successfully crossing over, or until curve crossing is no longer physically possible. A set of reference trajectories covering the allowed curve crossing energy range of interest must be obtained. Subsequently, this reference set is used in a runoff procedure yielding the net bonding probability to a subset of the atoms of the cluster. The method is applied to the specific case where the atomic cluster is a solid. More specifically, the loss’ function of graphite due to 6.0 eV incident oxygen atoms is obtained.