SCALAR AND VECTOR PROPERTIES OF THE MG + HF REACTION ON A BOND ORDER SURFACE

To fit the potential energy surface of Mg + FH we have first adjusted ab initio values to match available spectroscopic information and then mapped these values onto the space of bond order coordinates. In such a space, a new polynomial formulation of the two- and three-body terms of the many-body expansion of the interaction has been chosen to obtain a smooth behavior of the fitted surface everywhere. Static and dynamic properties of the fitted surface are also discussed by paying particular attention to scalar and vector features of the reactive insertion mechanism.