Through a simulation you obtain a potential energy surface for the ammonia “umbrella nversion" reaction. You obtain a polynomial fit to the potential with the function V(x, y) = x* + y* – 4xy +1 where x and y are some reaction coordinates. Calculate the amount of work necessary to move the ammonia molecule from its equilibrium configuration at (-1,-1) to the transition state at (0,0). Your answer will be a unitless number. Recall that a “particle" on the poten- ial energy surface represents the geometry of the molecule. The force felt by this particle s minus the gradient of the potential, F = -VV(x, y). Work is given by w = l7 = (dxi,dyj). Note if F is conservative then w = – S F. dř with (V(B) – V(A)).

Through a simulation you obtain a potential energy surface for the ammonia “umbrella nversion" reaction. You obtain a polynomial fit to the potential with the function V(x, y) = x* + y* – 4xy +1 where x and y are some reaction coordinates. Calculate the amount of work necessary to move the ammonia molecule from its equilibrium configuration at (-1,-1) to the transition state at (0,0). Your answer will be a unitless number. Recall that a “particle" on the poten- ial energy surface represents the geometry of the molecule. The force felt by this particle s minus the gradient of the potential, F = -VV(x, y). Work is given by w = l7 = (dxi,dyj). Note if F is conservative then w = – S F. dř with (V(B) – V(A)).