Wednesday, 30 December 2015

periodic table - Is there a function to approximate atomic mass from the atomic number?


The product of 2Z generally approximates the value of ma of atoms that comprise relatively few protons. Whereas, the product of 2.5Z generally approximates the value of ma of atoms that comprise relatively many protons. The product of ((2+2.5)/2)Z generally approximates the value of ma of atoms that comprise a moderate number of protons.


What function from the Z values produces a value that maximally approximates the ma that corresponds to Z?



Answer



The short answer is that you can find a power-law fit (1.61Z1.1) with low average error.



I'd never really thought about it much, but after downloading the IUPAC Atomic Weights, I decided to do some curve fitting.


Here's a linear fit between atomic number and atomic mass: linear fit of atomic mass from atomic number


As you say, the fit isn't very good for small Z, but the overall fit isn't bad - the mean absolute error (MAE) is 2.821u, and taken as a whole, the data is surprisingly linear. (Well, surprising to me.)


So I thought of a quadratic fit, requiring the intercept to be 0,0 to ensure the best fit for small Z:


quadratic fit of atomic mass from atomic number


Looks better, right? Certainly the fit is much better for first and second row elements, but the MAE only reduces to 2.749u.


So I went up to a cubic fit, again requiring 0,0 for the intercepts:


cubic fit of atomic mass from atomic number


Aha, now we're talking! We get the subtle nonlinearities, and the MAE is down to 1.36u.


Thanks to the comment by Nicolau below, I performed a power-law fit.



power-law fit


So that gives a power-law fit with MAE of 0.01u and a fairly easy-to remember function:


ma1.61Z1.1


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