Three biggest factors to determine if atoms will bond

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Discussion Overview

The discussion revolves around the factors that determine atomic bonding in the context of creating a simple atom and molecule simulator. Participants explore various aspects of atomic interactions, including valence rules and molecular geometry, while considering the limitations of computational resources and the complexity of chemical behavior.

Discussion Character

  • Exploratory
  • Technical explanation
  • Conceptual clarification
  • Debate/contested
  • Homework-related

Main Points Raised

  • One participant notes that their simulator currently uses the valence rule for bonding, acknowledging its simplifications and exceptions.
  • Another participant challenges the sufficiency of the valence rule by citing the absence of certain compounds, like uranium hexahydride, and asks for additional factors that could be included without heavy computational demands.
  • A third participant suggests that predicting molecular shapes and reactions is a complex subject typically covered in extensive chemistry education, implying that shortcuts are not readily available.
  • This participant also compares the current approach to VSEPR theory, indicating that the simulator's geometry model lacks consideration for lone pairs of electrons.
  • Another participant expresses gratitude for the reference to VSEPR theory, indicating interest in further exploring this concept.

Areas of Agreement / Disagreement

Participants express differing views on the adequacy of the valence rule as a sole factor in atomic bonding, with some suggesting additional factors are necessary. The discussion remains unresolved regarding which specific factors should be included in the simulator.

Contextual Notes

Participants acknowledge the limitations of their current models, including the simplifications inherent in using valence rules and the absence of lone pairs in the geometry calculations. There is also an implied complexity in accurately simulating molecular behavior that may not be easily captured in a simplified model.

Who May Find This Useful

This discussion may be useful for individuals interested in chemistry education, computational modeling of molecular interactions, or those developing educational tools in the field of chemistry.

NotASmurf
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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.
 
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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?
 
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 :wink:

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.
 
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Thank you for the link to VSEPR :D,
 

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