Mass-Related Dynamical Barriers in Triatomic Reactions

摘要

A methodology is given to determine the effect of different mass distributions for triatomic reactions using the geometry of shape space. Atomic masses are incorporated into the non-Euclidean shape space metric after the separation of rotations. Using the equations of motion in this non-Euclidean shape space, an averaged field of velocity-dependent fictitious forces is determined. This force field, as opposed to the force arising from the potential, dominates branching ratios of isomerization dynamics of a triatomic molecule. This methodology may be useful for qualitative prediction of branching ratios in general triatomic reactions.