Rep:MOD:LJ complab

computational lab

Question 1: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?

By definition of transition state,a transition state is a first order saddle point on a potential energy surface,which means it is a local maximum in one direction, but a local minimum in another direction. Mathematically, it initially means at saddle point it satisfies ∂V(r_i)/∂r_i=0 and ∂V(r_j)/∂r_j=0 at the same time, and ∂V(r_i)/∂r_i=0

caption

heading	heading
minimum in x direction	cell
∂V/∂(q1)*∂V/∂(q1)>0	cell