Dipole Polarizabilities of Diatomic Molecules

In summary, the conversation discusses the calculation of dipole polarizability for polar diatomic molecules using finite field theory and the different components of dipole polarizability, namely alpha_parallel and alpha_perpendicular. The speaker suggests using an external electric field along each axis to calculate these components and mentions using the computational chemistry package Molpro for the calculations. They also mention a specific option, DIP,xfield,yfield,zfield, for specifying the orientation of the electric field.
  • #1
sams
Gold Member
84
2
Hello Everyone,

I have been recently calculating the static electric dipole polarizability αD of a polar diatomic molecule, but I was wondering how to calculate the components of the dipole polarizabilities αParallel and αPerpendicular of diatomic molecules? Any help is really appreciated.

Thank you very much for your time and consideration...

Regards,
Samir
 
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  • #2
So how did you calculate ##\alpha_D##?
 
  • #3
Using finite field theory by applying 0.005 a.u. external electric field strength. The molecule is taken along the z-axis and the calculated dipole polarizability is static. If we want to calculate the components we have to apply an external electric field along each of the three dimensional axis, and then? How can these components be calculated individually?
 
  • #4
If the z-axis coincides with the bond axis, you calculated alpha_parallel. If you want the perpendicular part, you should chose the field perpendicular to the bond axis.
 
  • #5
Exactly! But what is the procedure (calculation) to obtain these components?
 
  • #6
Are you using some program?
 
  • #7
Computational Chemistry package Molpro.
 
  • #8
It's 15 years at least since I used molpro. Isn't there some option to specify the orientation of the electric field?
 
  • #9
I think this is it: DIP,xfield,yfield,zfield;
 

Related to Dipole Polarizabilities of Diatomic Molecules

1. What is a dipole polarizability?

A dipole polarizability is a measure of how easily a molecule can be distorted by an external electric field. It is a physical property that describes the degree to which the distribution of charge within a molecule can be shifted.

2. How is dipole polarizability measured?

Dipole polarizability can be measured experimentally by observing the change in the molecular dipole moment in response to an applied electric field. It can also be calculated theoretically using quantum mechanical methods.

3. What factors influence the dipole polarizability of a diatomic molecule?

The dipole polarizability of a diatomic molecule is influenced by its size, shape, and the distribution of charge within the molecule. It also depends on the type of bonding between the atoms and the electronic structure of the molecule.

4. Why are dipole polarizabilities important?

Dipole polarizabilities play a crucial role in determining the optical properties, chemical reactivity, and intermolecular interactions of diatomic molecules. They also provide important insights into the molecular structure and bonding of these molecules.

5. How do dipole polarizabilities affect the behavior of diatomic molecules in an electric field?

Dipole polarizabilities determine how easily a diatomic molecule can be distorted by an external electric field. Molecules with higher dipole polarizabilities will experience a larger change in their dipole moment and will be more susceptible to electric field-induced reactions. This property is also important in understanding the behavior of molecules in electric fields, such as in dielectric materials.

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