UCSD Chemistry 185/285 Class

Methods in Computational Chemistry

Instructors:

• Dr. Kim Baldrige (San Diego Supercomputer Center) Mail |
• Dr. Peter Taylor (San Diego Supercomputer Center) Mail |

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Energetics

• Potential Energy Surface (PES)

  

• Reaction Coordinate Diagram

  
  Reaction Coordinate Diagram

  • A: Energy
  • B: Reaction Coordinate
  • C: Reactants
  • D: Products
  • E: Transition State
  • F: Barrier
  • H: Enthalpy

  • 1) Within a given well on a PES => equilibrium geometry
  • 2) Between two wells on a PES => equilbrium of states
  • 3) Along a path between two wells => Reaction path via transition state.

• II. Internal Coordinates: