L2 Energy Landscapes and TST
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13 Terms
ILOs
Metastability and energy barriers
Potential energy surfaces
What parameters does a PES take and what does it show
Takes atomic position, gives electronic responses to those positions i.e. energy
The Born-Oppenheimer Approximation is used to simplify things
Relating PES to force
The gradient at a point essentially represents the force which is acting on the system to move it to a lower energy conformation
Global and local minima
Saddle points
Saddle points: A mountain-pass in a potential-energy surface is known as a col or saddle point. Corresponds to transition states.
• 1st Order Saddle Point: A maximum in one-dimension and minimum in all other dimensions.
• 2nd Order Saddle Point: A maximum in two-dimensions, minimum in all others.
A 1D potential energy curve for collinear hydrogen exchange
Using a surface to represent this change
Representing a PES in 2D using contour lines
Physical meanings of each part of the surface
4 possible types of reaction pathway along a PES
