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Chemistry Code

Name: Anonymous 2013-09-11 14:50

I'm studying chemistry and wrote the following code to calculate electron configuration by element symbol:

(defun electron-configuration (n)
  (let* ((os '(s p d f g h i))
         (r nil)
         (y 0)
         (i 0))
    (print n)
    (while (< i n)
      (dotimes (k (+ y 1))
        (let ((x (- y k)))
          (when (and (>= (- y (* 2 x)) 0) (> (- n i) 0))
            (let* ((orbital-capacity (* 2 (+ 1 (* x 2))))
                   (inc (min (- n i) orbital-capacity)))
              (push (list (- (+ y 1) x) (nth x os) inc) r)
              (incf i inc)))))
      (incf y))
    (nreverse r)))


is it correct? what orbitals should go after f?

Name: Anonymous 2013-09-12 15:56

>>11

This is a good text for explaining the non relativistic model of a hydrogen like atom, which can be solved analytical. All these nice orbital pictures are coming from this model. It will explain, what discrete energy states are. (As I said, it are simply solutions of standing waves, other kind of solutions will cancel themselves)

http://www.wiley-vch.de/books/sample/3527406611_c01.pdf

It will not go into a relativistic model. Relativistic means that the model is subjected to special relativity. For the outer shells of an atom, this becomes the case.

An electron is relativistic as its speeds goes near the light speed. It mass will grow with a factor depending on its speed, you can interpret this as condensing kinetic energy, because it is impossible to reach the light speed. It's time is subjected to a slow down and it's dimensions are contracted in the direction of it's movement. This makes it by the way possible to create atoms with muons (the heavier brother of an electon) in the outer shell. Because the time contraction becomes serious, the life time of the muon get extended. These atoms could have interesting chemical properties, but I don't know that. I am just a physicist.

The simple hydrogen like model cannot do accurate statements about the outer shells, therefore you need to switch to a more complex relativistic model, which doesn't have analytic solutions.

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