Modelling atoms

[FreshMadEagr]

Hi,

 

I'm in the first year of my materials science bachelor degree. Having learned elementary laws about forces holding atoms together and such, I'm thinking about programming an applications incorporating this and see if I manage to get orbitals similar to what observed. I'm sure this has been done lots of times by lots of people, so any tips before I start is appreciated.

 

Basically, how far will I get by creating a particle based model using electrostatic repulsive/attractive forces (Coulomb's law) and a opposing repulsive force from the nucleus (inverse of cube of distance is it?, haven't learned this yet and don't know what it's called)?

As for electrons shielding electrons further out; I guess there must be some kind of "shadow" field. Any pointers on this?

Also, pointers on how spin affects electrostatic forces are appreciated.

 

I know this is all newbie stuff, but you have to start somewhere

[[Tycho?]]

Uh, I know that beyond a couple of electrons these sort of systems are extremely complicated, and even our fastest computers can't compute systems with more than a handful. Obviously your system would be simpler, but I dont know how far you would get with that.

[swansont]

Basically' date=' how far will I get by creating a particle based model using electrostatic repulsive/attractive forces (Coulomb's law) and a opposing repulsive force from the nucleus (inverse of cube of distance is it?, haven't learned this yet and don't know what it's called)?

As for electrons shielding electrons further out; I guess there must be some kind of "shadow" field. Any pointers on this?

Also, pointers on how spin affects electrostatic forces are appreciated.

 

I know this is all newbie stuff, but you have to start somewhere [/quote']

 

Of what repulsive force are you thinking?

 

Classical physics + quantized angular momentum will get you to the Bohr model, which (for hydrogen) gets the energy right, along with the average distance of orbit. But incorporating non-circular orbits and any resemblence to the actual physical picture won't happen. You really need quantum mechanics.

[FreshMadEagr]

Of what repulsive force are you thinking?

 

Stopping the electron from going into the nucleus.

 

Classical physics + quantized angular momentum will get you to the Bohr model' date=' which (for hydrogen) gets the energy right, along with the average distance of orbit. But incorporating non-circular orbits and any resemblence to the actual physical picture won't happen. You really need quantum mechanics.[/quote']

 

Ok Thanks. I guess the Schrödinger equation is a place to start then ...

[swansont]

Stopping the electron from going into the nucleus.

 

There is no force that prevents it. Electrons go into the nucleus all the time. They just don't usually combine with the protons or neutrons, which requires a weak interaction. The uncertainty principle shows that you can't expect to confine the electron in the nucleus, so the electron doesn't stay there.

[Perennial]

Ok Thanks. I guess the Schrödinger equation is a place to start then ...

 

Yeah, it gets literally pretty complex quite soon, but overall you'll get to delve some really interesting stuff.