Constants in Lenard Jones Potential

[Tanja]

Does anybody know where I can find the value for the Lenard Jones potential constants (sometimes denotes as A and B, sometimes as Sigma and Gamma) for specific molecules and/or solids?

 

[handsomecat]

Generally,
(1) you look in any solid-state physics textbook that discusses the LJ potential,
(2) you search in a scientific articles search engine for articles.

I guess you want to simulate liquids or noble gases, or you are more interested in the dynamics of atoms rather than the material itself. Other than that, there's no point using LJ potential.

If (1) and (2) turns out a blank for the molecule you want to simulate, then you can do a simple potential parametrization depending on what you want to simulate eg. sigma = nearest neighbour distance of your molecule, epsilon is energy per atom for dimer .

 

[charng]

The values for the Lenard Jones potential constants (A, B, Sigma, and Gamma) depend on the specific molecules and/or solids being studied. These values can be found in various sources such as research papers, textbooks, and databases. It is important to note that these values may vary depending on the method used to determine them and the conditions under which they were measured. Therefore, it is crucial to carefully evaluate and verify the sources of the constants before using them in your research.