Where can I find sources for LCAO theory?

In summary, the conversation is about finding sources for tight-binding (LCAO) theory. The person is looking for sources that discuss the use of orbitals, atom positions, and orbital angles in calculating resonance and overlap integrals. Suggestions were made for the book "Atoms and Molecules" by Weissbluth and "Quantum Chemistry" by John P. Lowe, which covers LCAO, SCF, and MO methods in Chapter 11. The person thanked the others for their suggestions.
  • #1
balkan
147
0
any of you guyes know some decent sources for tight-binding (LCAO) theory?
i wish to use the orbitals and the position of the atoms and the angle between the orbitals for calculating the resonance and overlap integrals, but it's hard to find specific sources... so if you happen to know any sources about this i would be very gratefull if you posted a few links...
 
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  • #2
This is just a guess...There is a large blue book called something like "Atoms and Molecules" by Weissbluth that probably discusses it. I haven't actually read the book, but it seems to cover so much that I'd be surprised if it didn't have something.
 
  • #3
Quantum Chemistry by John P. Lowe, 2ed, Academic Press. It covers LCAO, SCF, and MO methods in Chapter 11.
 
  • #4
Tom Mattson said:
Quantum Chemistry by John P. Lowe, 2ed, Academic Press. It covers LCAO, SCF, and MO methods in Chapter 11.
thanx, m8.
 

1. What is LCAO theory?

LCAO (Linear Combination of Atomic Orbitals) theory is a computational method used in quantum mechanics to describe the electronic structure of molecules. It combines the atomic orbitals of individual atoms to form molecular orbitals, providing insight into the bonding and properties of molecules.

2. What are the sources used in LCAO theory?

The sources used in LCAO theory include atomic orbitals, molecular orbitals, and the Schrödinger equation. Other important sources include the Slater determinant, the variational principle, and the Born-Oppenheimer approximation.

3. How is LCAO theory applied in scientific research?

LCAO theory is used in a variety of scientific research fields, such as chemistry, physics, materials science, and biochemistry. It is particularly useful in studying the electronic properties of molecules, predicting chemical reactions, and understanding the behavior of materials at the atomic level.

4. What are the limitations of LCAO theory?

While LCAO theory is a powerful tool for understanding molecular structure and properties, it does have its limitations. One limitation is that it assumes a static electron distribution, which may not accurately reflect the dynamic nature of electrons. Additionally, it does not account for relativistic effects or the presence of magnetic fields.

5. What are some current advancements in LCAO theory?

Recent advancements in technology and computing power have allowed for more complex and accurate calculations using LCAO theory. One current area of research is the development of hybrid methods that combine LCAO theory with other computational methods to improve accuracy. There is also ongoing research into incorporating quantum mechanics into LCAO theory to better account for electron dynamics and relativistic effects.

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