Re: Peroidic Table (was exclusion principle which was electrons)

[Craig Lucanus <lucanus@ARACH.NET.AU>]

On 11/14/2003 09:01 PM, I wrote:
>  >
>  > We have devised a set of mathematical rules that seems to fit the
>  > observations of chemical properties, with a basis in numerology, if
>  > that's what you want to call quantum numbers,

John Denker replied:

> That's the wording most people would choose.  Quantum
> mechanics is science.  Numerology is not;  it has to
> do with the occult, essentially the opposite of science.

If Josh Green says that predicting chemical properties can be done on the
basis of atomic number alone, then he must be employing methods of the
occult.
But OK, I think you meant to say 'not' choose, and I meant to say a word
that gives power to numerals, whatever that is. (eg. principle energy level
1 means something important)

I wrote:
>  > Applying these rules requires a bit of jiggery- pokery too, like
>  > starting to fill outer shells before inner ones are full, without any
>  > numerological (mathematical) basis for doing so,

I add: The set of rules have a name, the Aufbau Principle, which the
Madelung rule underlies. Added to this is the exclusion principle

John says:

> It's not jiggery-pokery.  It's physics.  It's potential
> energy and kinetic energy and the equation of motion.
> The mathematical and physical basis is well established.

I agree, it's physics, not occult, but still I insist that:

>  > Nobody has determined the physics, ab initio at least, why this
(non-sequential filling of shells by the aufbau scheme) should occur,

John says: Really?

Me: Yeah. Semi-empirically yes (and always looking in the rear view mirror,
accounting for observed facts), but ab initio, no.

John:
> The current state of the art is to calculate _ab initio_
> not just atoms but molecules.  I've seen papers on things
> as big and tricky as benzene.  Also molecules with
> transition elements in them.
> I get 20,000 hits from
>    http://www.google.com/search?q=ab-initio+quantum-chemistry

I can't find any hits yet to explain why potassium isn't 3d1, or scandium
isn't 3d3. I will not find any hits other than those that approach the
question semi-empirically.

Me again:
>  > .... the approximation
>  > based on the H-atom we are currently stuck with,

John:
> We aren't stuck with that.  Haven't been for decades.
>    http://www.nobel.se/chemistry/laureates/1998/


We are stuck without an ab initio explanation for scandium. I predict that a
nobel prize awaits the guy who does the ab initio calculation explaining
this. He will have taken physics to a whole new level.