ClaraChong

Exercise 1ː H + H2 system

1. What value does the total gradient of the potential energy surface have at a minimum and at a transition structure? Briefly explain how minima and transition structures can be distinguished using the curvature of the potential energy surface.

Total gradient of PE surface = 0. Total gradient at TS = 0 The structures can be distinguished from taking the second derivative. Transition state structures would have a second derivative of <0 while minima structures would be >0