The Potential Energy Surface Flashcards
What is a harmonic potential?
Based on the assumption that the potential energy of a bond or an angle can be approximated by a quadratic function near its equilibrium position. This assumption is valid for small deviations from equilibrium, where the system behaves approximately like a simple harmonic oscillator.
when and why would a harmonic approximation be inaccurate?
it becomes inaccurate when the system undergoes significant deviations from equilibrium, experiences strong anharmonic behavior, or involves processes such as chemical reactions or large conformational changes.
what is the reaction co-ordinate?
A unique combination of internal co-ordinates which connect the reactants to products via transition state (and sometimes intermediates)
What is a minimum energy path?
The lowest energy route on the reaction co-ordinate from reactants to products
when is a transition state a minima and saddle point?
minima: w.r.t reaction co-ordinate
saddle point: w.r.t all other co-ordinates
What is a normal co-ordinate?
A unique set of internal co-ordinates related to the normal modes of vibration
e.g reaction co-ordinate is an example of a normal co-ordinate at a transition state
