Potential Energy Surface in chemical reaction computations

[filippo]

What would happen to a molecule adsorbed on a flat and defect-free potential surface? Would it just stay there? Or would it go somewhere?...I see it very difficult for the reaction to occur as no preferential path is present but this is just an intuition. Does anyone have an opinion/the answer?

 

[intervoxel]

Two things can happen: it will eventually evaporate or be thrown away by brownian motion of nearby gas particles.

 

[Entropia]

I can provide some insight into the concept of potential energy surfaces in chemical reaction computations. In simple terms, a potential energy surface is a mathematical representation of the potential energy of a molecule or system of molecules as a function of their positions in space. This surface can be used to predict the behavior of a molecule during a chemical reaction.

In the case of a molecule adsorbed on a flat and defect-free potential surface, it is likely that the molecule would stay in its current position. This is because in order for a chemical reaction to occur, a certain amount of energy is required to overcome the energy barrier between the reactants and products. Without any defects or preferential paths on the surface, the molecule would not have enough energy to overcome this barrier and undergo a reaction.

However, it is important to note that this is just an intuition and further analysis and experimentation is needed to fully understand the behavior of molecules on potential energy surfaces. There may be other factors at play, such as the presence of catalysts or changes in temperature and pressure, that could affect the movement of the molecule and potentially lead to a reaction.

In conclusion, while it may be difficult for a reaction to occur on a flat and defect-free potential energy surface, it is not impossible. More research is needed to fully understand the complexities of chemical reactions and the role of potential energy surfaces in predicting their behavior.