Calculating partial charges for interatomic coulombic interactions

In summary, calculating partial charges for interatomic coulombic interactions involves using Coulomb's Law to determine the strength and direction of the electrostatic forces between atoms. This is done by calculating the charges of each atom based on their electron distribution and distance from each other, and then using those charges to determine the potential energy of the interaction. This process is crucial in understanding the stability and behavior of molecules and materials, and is commonly used in fields such as chemistry, physics, and materials science.
  • #1
Hypatio
151
1
I want to understand how to compute (or find a database for) partial charges, which I can then apply to calculating coulombic interactions.

From http://www.chemaxon.com/marvin/help/calculations/charge.html, it is said that electronegativity is related to the partial charge by a quadratic function, but it seems to not be fully explained.

How would I compute partial charges? Ultimately, I want to calculate interactions for all pairs between Si,Fe,Mg, Ca, and O, or at least between O and these cations.

Thanks in advance.
 
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  • #2
There is no one unique way to calculate partial charges. Quantum chemists use Mulliken chagre analysis. Solid state physicists and/or materials scientists can rely on Born effective charges or Bader charge analysis. Molecular dynamics simulations folks would fit the partial charges to reproduce certain desired properties (dielectric constant, lattice parameters, etc...). Choose the method that fits your needs the best.
 

Related to Calculating partial charges for interatomic coulombic interactions

What are interatomic coulombic interactions?

Interatomic coulombic interactions are electrostatic interactions between atoms in a molecule. These interactions are caused by the attraction between positively and negatively charged particles, such as protons and electrons.

Why is it important to calculate partial charges for interatomic coulombic interactions?

Calculating partial charges allows us to understand the strength of electrostatic interactions between atoms in a molecule. This information is crucial for predicting the behavior and properties of molecules, such as their solubility, reactivity, and stability.

What methods are commonly used to calculate partial charges for interatomic coulombic interactions?

The most commonly used methods include the Mulliken charge analysis, the Lowdin charge analysis, and the Natural Bond Orbital (NBO) charge analysis. These methods use different approaches to partition the electron density of a molecule and assign partial charges to individual atoms.

What factors can affect the accuracy of calculated partial charges?

The accuracy of calculated partial charges can be affected by various factors, such as the level of theory used, the basis set used, and the type of molecule being studied. Inaccuracies may also arise from the limitations of the chosen charge calculation method and the approximations made during the calculation.

How can calculated partial charges be used in molecular simulations?

Calculated partial charges can be used in molecular simulations, such as molecular dynamics or Monte Carlo simulations, to model the behavior of molecules and their interactions with other molecules or surfaces. These charges can also be used to calculate intermolecular energies and forces, which are important for understanding the stability and reactivity of molecules in different environments.

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