How can the atomic radius of any atom be accurately calculated?

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Discussion Overview

The discussion revolves around the calculation of atomic radii, exploring various methods and formulas that participants suggest for determining the size of atoms. It includes theoretical considerations, practical challenges, and the complexity of atomic structure, particularly for multi-electron atoms.

Discussion Character

  • Exploratory
  • Technical explanation
  • Debate/contested

Main Points Raised

  • The original poster (OP) presents a formula for calculating atomic radius but finds discrepancies with established values, prompting a request for a more accurate equation.
  • One participant notes that the formula provided by the OP is only applicable to single electron atoms, indicating that calculations for multi-electron atoms are more complex.
  • Another participant emphasizes that the concept of "atomic radius" lacks a universal definition, as it can vary based on context (e.g., covalent radius, van der Waals radius).
  • A participant points out that accurate calculations of atomic radii typically require solving the atomic Schrödinger equation, which necessitates specialized computational software.
  • One suggestion is to look at atomic distances in crystal structures as a way to define atomic size, noting that these distances can vary based on the crystal axis.
  • Another participant mentions that while the Bohr radius can be calculated for single electron atoms, it is not applicable to more complex atoms, reiterating the limitations of simpler models.

Areas of Agreement / Disagreement

Participants express differing views on the feasibility of calculating atomic radii with simple formulas, with some asserting that such calculations are inherently complex and context-dependent. There is no consensus on a single method or formula that can be universally applied.

Contextual Notes

Limitations include the lack of a clear definition of atomic radius, the complexity of multi-electron systems, and the reliance on approximations and computational methods for accurate calculations.

omax
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hello, I was wondering how the atomic radii where calculated.
I have used the formula r=\frac{a_{o}n}{z*/n*}

where z* is effective nuclear charge
and n* is the effective principal quantum number
but it seems to give me a bit different radii compared to the ones on Wikipedia http://en.wikipedia.org/wiki/Atomic_radius

so can anyone be kind enough to tell me an equation from which I can calculate the atomic radius of any atom. I couldn't find any on the net.

by the way this is my first post :D

and thanks
 
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That formula is only for single electron atoms. With more electrons, the calculation is much more complicated, but the radius is usually about half an Angstrom.
 
so can you please let me know the formula or just give me a helpful link.
 
OP, this does not work:
(i) atoms do not have sharp boundaries. What is an "atomic radius" is a matter of definition, and many exist for different purposes (e.g., can der Waals radius, covalent radius, "radius at which the electron density falls below value xxx"), etc.

(ii) even if you have a clear definition, calculating its actual numerical value requires an approximate solution of the atomic Schrödinger equation. That can, in practice, only be done by specialized software (quantum chemistry packages, e.g., Molpro, Orca, Gaussian) which implement methods like Hartree-Fock or Kohn-Sham density functional theory. The result is not a simple formula.
 
omax said:
so can you please let me know the formula or just give me a helpful link.

The "real world" often has no one simple formula. The larger the atom, the more complexity it can have. By the time you get beyond the He atom, a lot of the description of the atom are based on approximations and calculation/computational schemes, as described by cgk.

Zz.
 
anyway thanks for answering, although I did not get what I was looking for...
 
You could calculate the Bohr Radius of an atom, although it only applies to single electron species(like Hydrogen)

R=(n^2*h^2ε0)∏mZe^2

Where,
n=orbit number
h= Plank's constant
ε0= Permittivity of Free Space
m=mass of an electron
Z= Atomic number
e= Electronic Charge
 
sankarshana016 said:
You could calculate the Bohr Radius of an atom, although it only applies to single electron species(like Hydrogen)

R=(n^2*h^2ε0)∏mZe^2

Where,
n=orbit number
h= Plank's constant
ε0= Permittivity of Free Space
m=mass of an electron
Z= Atomic number
e= Electronic Charge


Did you even read the first post of the thread to figure out the problem?

...but it seems to give me a bit different radii compared to the ones on Wikipedia...

This was the whole point of the OP's question, that this simplistic model doesn't work for actual atoms!

Zz.
 

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