The discussion focuses on approximating the Morse potential using a Taylor polynomial expansion. The primary goal is to derive the force constant by expanding the Morse potential around a specific value. Participants emphasize the importance of correctly identifying the independent variable, which is the distance variable 'r', while treating other parameters as constants during the expansion process. The Taylor series formula is confirmed as f(x) = f(a) + f'(a)(x-a) + f''(a)/2! (x-a)^2, which serves as the foundation for this approximation.
PREREQUISITESStudents and researchers in molecular physics, computational chemists, and anyone interested in approximating potentials for molecular simulations.
Do you know how to taylor expand exponentials?physicsman314 said:I am not going to post my question because I want to find out how to actually use the taylor polynomial and morse potential and then apply that to my problem. Say I have to approximate the morse potential using a taylor series expanding about some value. This will then find me the force constant. How would I go about setting up such equations?
Jorriss said:Do you know how to taylor expand exponentials?
There are not more variables exactly, there are more parameters but the only independent variable is r. So try expanding in terms of r and treat everything else as a constant.physicsman314 said:yeah, i know the formula
f(x) = f(a) + f'(a)(x-a) + f''(a)/2! (x-a)^2 and so on
I'm not sure how to do this on a morse potential. Seems like there are a lot of variables and I'm not sure from my given data, what goes where.