Parameterizing a Simple Potential Energy Function Appropriate for Vibrational Frequencies Using Molecular Dynamics

A Maple scheme for quickly parameterizing vibrational potential energy functions is presented. As an example, the potential energy function's parameters for the vibrational motions in H_2O_2 are obtained assuming the simplest potential energy function. This paper was originally written as a research paper, but rejected by the referees. It is therefore being edited into an ``educational'' paper for student usage.

Using the Morse Potential to Understand Reaction Co��rdinates using Maple

The interactions employed in the ���linear��� reaction A(g)+BC(g) -> AB(g) + C(g) in a ���one dimensional world��� can be used to illustrate the ���reaction co��rdinate���, using Maple, in a manner which allows students to inspect potential energy surfaces, make contour maps of those surfaces, and conceptually construct the ���reaction co��rdinate��� by tracing the local minimum path on the surface created.���one dimensional world��� can be used to illustrate the ���reaction co��rdinate���, using Maple, in a manner which allows students to inspect potential energy surfaces, make contour maps of those surfaces, and conceptually construct the ���reaction co��rdinate��� by tracing the local minimum path on the surface created.