MRD:anmolsadhwani11215
Exercise 1: H + H2 system Analysis
Dynamics of the transition state region
Along a reaction coordinate, the transition state is the least stable, highest energy state along a the minimum reaction coordinate. From potential energy surface analysis of the H + H2 system, the gradient for the transition state and the minimum were both zero; as ∂V(ri)/∂ri=0. The second derivative of the gradient differentiates the transition state can be distinguished from the minimum point.
where x, y = critical points; z = derivative of the critical points.
The sign of the determinant calculated above is crucial. If ∆ > 0, the point will be a transition state. If ∆ < 0 and ((∂2z)/(∂x2)) > 0, the point will be a local minimum. [1]
(Ask whether this is correct or whether it needs to be in the basis of normal modes)
- ↑ E.G. Lewars, "Computational Chemistry- Introduction to the theory and applications of Molecular and Quantum Mechanics", Chapter 2, Springer New York, 2011.