Determinantal wave function of Li using LCAO?

In summary, the conversation discusses the wave function for lithium and how it can be written as a linear combination of atomic orbitals. The question arises about how to combine these orbitals to create a new orbital, and it is clarified that the resulting 3-electron orbital will have 2 spin-up electrons and 1 spin-down electron, with a total spin of 1/2 and a spin state of +1/2.
  • #1
magnesium12
19
0

Homework Statement



The wave function for lithium can be written as:

| 1sα(1) 1sβ(1) 2sα(1) | ##\frac{1}{\sqrt(3)} ## = ψ(1,2,3)
| 1sα(2) 1sβ(2) 2sα(2) |
| 1sα(1) 1sβ(2) 2sα(1) |

How can each row be a linear combination of atomic orbitals that makes a new orbital in which the electron actually exists if these new functions are made up of the old functions which all have different spin states?

Like in the first row, |1sα(1) 1sβ(1) 2sα(1)| represents a wave function made up of 3 other wave functions. But two of these wave functions are functions of α (positive spin) and one has β (negative spin) in it. So how can we combine all three orbitals to make a new orbital? You can only have +1/2 or -1/2 spin, nothing in between. So what would the spin state of the new orbital be?

Could someone clarify this for me? I'm really sorry if I didn't word the question clearly.

Homework Equations

The Attempt at a Solution

 
Physics news on Phys.org
  • #2
magnesium12 said:
| 1sα(1) 1sβ(1) 2sα(1) | ##\frac{1}{\sqrt(3)} ## = ψ(1,2,3)
| 1sα(2) 1sβ(2) 2sα(2) |
| 1sα(1) 1sβ(2) 2sα(1) |
That last row should be 1sα(3) 1sβ(3) 2sα(3)

magnesium12 said:
How can each row be a linear combination of atomic orbitals that makes a new orbital in which the electron actually exists if these new functions are made up of the old functions which all have different spin states?
What you get from the Slater determinant is a 3-electron wave function. Using that particular set of atomic orbitals, you get a 3-electron orbital in which 2 electrons are spin-up and one spin-down.

magnesium12 said:
So how can we combine all three orbitals to make a new orbital? You can only have +1/2 or -1/2 spin, nothing in between. So what would the spin state of the new orbital be?
The total spin of 3 electrons can be 1/2 or 3/2. In the case at hand, the total spin is S = 1/2, and MS = +1/2.
 

Related to Determinantal wave function of Li using LCAO?

1. What is the determinantal wave function of Li using LCAO?

The determinantal wave function of Li using LCAO is a mathematical representation of the electronic structure of a lithium atom. It describes the probability of finding the two electrons of the Li atom at a specific location in space.

2. How is the determinantal wave function of Li calculated using LCAO?

The determinantal wave function of Li is calculated using the Linear Combination of Atomic Orbitals (LCAO) method. This involves combining the wave functions of the individual atomic orbitals of the Li atom to create a more accurate representation of the overall wave function.

3. What is the significance of the determinantal wave function of Li using LCAO?

The determinantal wave function of Li using LCAO is significant because it allows us to understand and predict the behavior of the electrons in a lithium atom. It provides valuable information about the electronic structure of the atom, which is crucial in many fields of science, including chemistry and materials science.

4. Are there any limitations to the determinantal wave function of Li using LCAO?

Yes, there are limitations to the determinantal wave function of Li using LCAO. This method assumes that the electrons in the atom are independent of each other, which is not always the case. It also does not take into account the effects of electron-electron interactions, which can significantly affect the electronic structure of the atom.

5. Can the determinantal wave function of Li using LCAO be used to describe other atoms?

Yes, the LCAO method can be applied to other atoms, not just lithium. However, the accuracy of the determinantal wave function may vary depending on the complexity of the atom and the quality of the basis set used in the calculation.

Similar threads

  • Atomic and Condensed Matter
Replies
1
Views
1K
  • Quantum Physics
2
Replies
61
Views
1K
Replies
1
Views
643
  • Advanced Physics Homework Help
Replies
19
Views
486
  • Advanced Physics Homework Help
Replies
1
Views
817
  • Biology and Chemistry Homework Help
Replies
5
Views
5K
  • Quantum Physics
Replies
24
Views
1K
  • Quantum Interpretations and Foundations
Replies
31
Views
2K
Replies
1
Views
849
Replies
2
Views
131
Back
Top