Figures index

From

Exploring Potential Energy Surface with Mathematica: An Algorithmic Demonstration of Minimum Energy Path, Stationary Points and Transition State

Krishnamohan G. P., Omar H., Sreeja T. D., Roy K. B.

World Journal of Chemical Education. 2022, 10(4), 124-130 doi:10.12691/wjce-10-4-1
  • Figure 1. PES of the hydrogen exchange reaction obtained from a set of ab initio calculations; the asterisk indicates the TS and unit of bond length is in Å
  • Figure 2. The above figure shows the TSs, intermediate (I), and stationary points (initial, SI and final, SF) on the generated MB-PES
  • Figure 3. MB-PES contour diagram (Blue, Cyan, Red and Green dots represents, the initial, intermediate, TSs and final points of the reaction, respectively) with transition vectors at TS1 and TS2 (red arrows)
  • Figure 4. MEP from the TS1 to the reactant (first figure) and to the intermediate (second figure). The overall figure is shown in the third figure. The last figure is the complete MEP from the initial state to the final state
  • Figure 5. The whole 1D reaction profile calculated from TS1 as a function of r(x,y)
  • Figure 6. Reaction profile with some important parameters on this
  • Figure 7. Four different vibrational modes of the TS of the hydrogen exchange reaction