MRD:EO00842229

Question 1

The total gradient of the potential energy surface at a minimum is zero and is also zero at the transition structure. The first derivative of a potential energy surface will give zero for a minimum and second derivative will give a result greater than zero.

For a transition state, the second derivative will be the same in all axial directions apart from in the reaction pathway whereas the minima will have the same second derivative in all axial directions (positive indicating a minima).