Three biggest factors to determine if atoms will bond

[NotASmurf]

Hey all, I am looking to make a simple atom and molecule simulator for a side project, I know it obviously has no hope of being 100% accurate due to my lack of degree in physics and processing power restrictions.

So far I have made them bond according solely to valence rule (which I know its a simplified model in itself riddled with exceptions, and the molecule shape is currently being determined by finding lowest resistance configuration of the atoms using a simplified model of electrostatic repulsion between the electrons, the program seems to get the shape of some simple hydrocarbons correct,

My final goal is to get it to be able to simulate combustion reactions on a small scale.

this is not my area as I have only a completed high school education of chemistry, my main field is computer science. What other factors could I add to add realism without becoming too computationally expensive? Any advice appreciated.

 

[NotASmurf]

Valence can't be all that matters, you don't see uranium hexahydride, anybody got any two other things that count that don't require insane systems of Schrödinger equations?

 

[Borek]

Predicting how the molecules look like and how they react is what you learn studying chemistry. If there were reasonable shortcuts they would be taught during a one semester crash course, not over several years

What you did so far with geometry sounds a bit like equivalent to https://en.wikipedia.org/wiki/VSEPR_theory - but without lone pairs.

For simple molecules https://en.wikipedia.org/wiki/Lewis_structure is a reasonably good tool for predicting the formula.

 

[NotASmurf]

Thank you for the link to VSEPR :D,