Question regarding orbital hybridization in DFT

In summary, the conversation discusses the use of wavefunctions in density functional theory and whether or not they contain hybridized orbitals. The speaker explains their experience using a planewave pseudopotential code and mentions the inclusion of pseudopotentials for different elements. They question whether the atomic orbitals get hybridized and if there is a specific algorithm for this. The concept of hybridization is then clarified and the use of symmetry adapted linear combinations of atomic orbitals is mentioned as a way to incorporate them in computations. The conversation ends with gratitude for the provided information and a reminder to consult the manual for further details.
  • #1
sidiq
3
0
Hello All!

I was wondering if anyone can tell me if or if not the wavefunctions used to construct the electron density in density functional theory contains hybridizied orbitals.

I have been working with a planewave pseudopotential code and in the input file of a pseudopotential, say Nickel, it only contains values for l=0 (s-orbital), l=1 (p-orbital) and l=2 (d-orbital). If I would want to calculate NiO, I would include another pseudopotential input file, Oxygen, which contains simply the s and p orbital terms.

Thus, as I understand it, the wavefunctions for Ni and O are built only from their respective atomic orbitals. My question is, do they get hybridizied? Is there an algorithm for these atomic orbitals to somehow be made into a t2g or eg orbital, thus initializing a new wavefunction to be fed into the DFT calculation?

Thank you for any help and I welcome any corrections to my understanding.
 
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  • #2
Hybridization isn't a concept of DFT or MO based theories but of valence bond theory, although certainly s, p, and d- orbitals can all make a contribution to a given MO in general.
There is code to use symmetry addapted linear combinations (SALC's) of AO's in computations. Details depend on the program you are using. The manual is your friend, here.
 
  • #3
Thank you for the reply DrDu. It was really insightful for me.
 

1. What is orbital hybridization in DFT?

Orbital hybridization in DFT (Density Functional Theory) is a concept used to describe the mixing of atomic orbitals to form new hybrid orbitals that have different shapes and energies than the original orbitals. This is used to explain the bonding and molecular structure of molecules in quantum chemistry calculations.

2. How does orbital hybridization affect the properties of a molecule?

The type and extent of orbital hybridization in a molecule can greatly influence its physical and chemical properties, such as bond angles, bond lengths, and reactivity. This can also affect the molecular geometry and overall stability of the molecule.

3. What is the significance of orbital hybridization in DFT calculations?

In DFT calculations, orbital hybridization is important because it allows for a more accurate description of molecular properties and behavior. It can help explain bond strengths and reactivity, and is essential in predicting the electronic structure of molecules.

4. Can orbital hybridization be observed experimentally?

Yes, orbital hybridization can be observed experimentally through various spectroscopic techniques such as UV-Vis spectroscopy, infrared spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy. These methods can provide information about the types of bonds present in a molecule and their hybridization.

5. Are there any limitations to the use of orbital hybridization in DFT calculations?

While orbital hybridization is a useful concept in DFT calculations, it is not a perfect representation of the bonding in molecules. This is because it assumes that the electrons are localized in specific orbitals, while in reality, they are delocalized throughout the molecule. Additionally, the accuracy of hybridization predictions can vary depending on the level of theory used in the DFT calculation.

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