Polarizability and permittivity

In summary, the conversation discusses methods for calculating the polarizability and permittivity of compounds such as oxygen. The preferred method is a finite field approach using electronic structure programs, but accurate results require very diffuse basis sets. The discussion also mentions the need for special software to accurately calculate permittivity.
  • #1
Gavroy
235
0
hi

i am looking for a method to calculate the polarizability and permittivity of arbitrary compounds like e.g. oxygen. does anybody know an effective method for at least one of the two constants?
 
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  • #2
static or frequency dependent?
 
  • #3
well, i would prefer the last one, but static would do the job in most cases too...
 
  • #4
in that case you can calculate the static polarizability with a finite field approach using many electronic structure programs. By this you invoke the Hellman-Feynman theorem and calculate the polarizability as numerical second derivative with respect to a finite electric field. Beware that you need very diffuse basis sets in order to calculate accurate polarizabilities. (doubly augmented Dunning-type sets or Sadlej-type sets). This approach is generally very accurate if high-level electronic structure methods can be employed (say, CCSD(T))

Permittivity is a different topic. This may require special software to get it right. The CFOUR-package probably has something to do it at coupled cluster level, but it might need some getting used to. At density functional level there may also be other packages, but I don't know about them.
 

Related to Polarizability and permittivity

What is polarizability?

Polarizability is a measure of how easily a molecule or atom can be distorted by an external electric field. It is a physical property that determines the magnitude of the induced dipole moment in a material.

How is polarizability related to permittivity?

Permittivity is a measure of a material's ability to store electrical energy in an electric field. It is directly related to the polarizability of a material, as a higher polarizability leads to a higher permittivity.

What factors affect the polarizability of a material?

The polarizability of a material is affected by its molecular structure, as well as the presence of any polar or charged groups. Additionally, the strength of the electric field and the temperature can also impact the polarizability of a material.

How is permittivity measured?

Permittivity is typically measured by applying an alternating electric field to a material and measuring the resulting displacement of charge or induced polarization. The unit of permittivity is farads per meter (F/m).

Why is polarizability and permittivity important in materials science?

Polarizability and permittivity are important concepts in understanding the behavior of materials in electric fields. They are crucial in the design and development of electronic devices and materials with specific electrical properties, such as capacitors and insulators.

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