MRD:taw17

Example One

q1) On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface? The transition state on a potential energy surface is mathematically defined as the point where $dV/dq₁anddV/dq₂$ are both equal to zero, where V is defined as the potential energy and q₁ and q₂ are defined as the tangent to the reaction pathway at this point and a vector perpendicular to q₁. At this point dV²/dq₁² will be less than zero and dV²/dq₂² will be greater than zero. The transition state can be identified as a saddle point. It is the maximum on the minimum energy

q2) Changed momentum to zero. Used internuclear distance between A and B. Found halfway point between peak and trough. Entered that in and then zoomed in. Did three iterations and generated value of 0.908. Manual method is what they want.

Also did MEP method and found a value of 0.9077.

q3) Differs in length (due to momentum) and it also wiggles.

Make sure to refresh every time.

$\frac{\partial V}{\partial q}(x,y)=2x+y.$

Plot reaction surface using any distances using surface plot. Look at potential energies. HF and F is endothermic. Other is just inverse. hf is a stronger bond. think of endothermic plot as the line as bond energies Transition state can be found to be 0.745, 1.808

Found energy of transition state using energy vs time plot. Found energy of acativation energies using this and energy of reactants. Let it roll both ways.