Normalization constant for orbital wave functions

In summary, Dirac's notation simplifies the expression for the normalization constant because it only deals with terms that are orthonormal.
  • #1
Kaiten7
2
0
Suppose I have a wavefunction

ψ(r1, r2)= (∅1s(r1) ∅1p(r2) - ∅1s(r2) ∅1p(r1))

And I know that ∅1s(r1) and ∅1p(r1) are normalized. How would I go about finding the normalization constant for ψ(r1, r2)?

Everywhere I look just whips out a [itex]\frac{1}{\sqrt{2}}[/itex] out of nowhere:

http://en.wikipedia.org/wiki/Slater_determinant
http://farside.ph.utexas.edu/teaching/qmech/lectures/node59.html
http://vergil.chemistry.gatech.edu/notes/intro_estruc/intro_estruc.pdf

Are a few examples

A few of those seem to mention something about orthonormal orbitals, but their definition seems to rely on Dirac notation, which I'm not that familiar with. That also means it was infuriating to find this other thread https://www.physicsforums.com/showthread.php?t=178292, that looks like would've really helped me had I understood what the second poster said.

Currently I'm exactly where the first poster is, with

[itex]\frac{1}{N²}[/itex] = [itex]\int[/itex](∅1s(r1) ∅1p(r2) - 2 [itex]\int[/itex] ∅1s(r1) ∅1p(r2) ∅1s(r2) ∅1p(r1) + [itex]\int[/itex] ∅1p(r2) ∅1s(r2

As I mentioned, I think I know that the first and third terms must equal 1 for some reason, and the middle one equal 0, but I don't exactly know why. Any help?
 
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  • #2
Dirac's notation is "simply" (for our purpose)

[itex] <a|b>=\int_{\Omega} a^*b\, d\Omega[/itex], where a-star is the complex conjugate.

If two functions are orthonormal (in QM meaning) means that [itex]<a|b>=1[/itex] if a=b, 0 otherwise.

Now, since the function we are dealing with are orthonormal, you expression simplifies because [itex]N^2=<\psi(x_1,x_2)|\psi(x_1,x_2)>=<\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)|\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)>=\int \left[\chi_1(x_1)^*\chi_2(x_2)^*-\chi_1(x_2)^*\chi_2(x_1)^*\right]\cdot\left[\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)\right] d\Omega[/itex]

From now on, it's only the application of integration rules
Dirac's formalism is more straightforward, so I'll use it, I hope you'll understand. Otherwise, tell me and I'll re-write all the stuff :
[itex]N^2=<\psi(x_1,x_2)|\psi(x_1,x_2)>=<\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)|\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)>=[/itex]
[itex]<\chi_1(x_1)\chi_2(x_2)|\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)>-<\chi_1(x_2)\chi_2(x_1)|\chi_1(x_1)\chi_2(x_2)-\chi_1(x_2)\chi_2(x_1)>=[/itex]
[itex]<\chi_1(x_1)\chi_2(x_2)|\chi_1(x_1)\chi_2(x_2)>-<\chi_1(x_1)\chi_2(x_2)|\chi_1(x_2)\chi_2(x_1)>-<\chi_1(x_2)\chi_2(x_1)|\chi_1(x_1)\chi_2(x_2)+<\chi_1(x_2)\chi_2(x_1)|\chi_1(x_2) \chi_2(x_1)>[/itex]
In the first and in the last terms the same terms appear at the left and the right of the |, like <a|a>. Because of orthonormality, they both account for 1.
The middle terms have different terms, like <a|b> and <b|a>, so, again, for orthonormality they account for 0.
So
[itex]N^2<\chi_1(x_1)\chi_2(x_2)|\chi_1(x_1)\chi_2(x_2)>-<\chi_1(x_1)\chi_2(x_2)|\chi_1(x_2)\chi_2(x_1)>-<\chi_1(x_2)\chi_2(x_1)|\chi_1(x_1)\chi_2(x_2)+<\chi_1(x_2)\chi_2(x_1)|\chi_1(x_2)\chi_2(x_1)>=1-0-0+1=2[/itex]
So the normalization constant is [itex]1/N=\frac{1}{\sqrt{2}}[/itex]

Hope it is clearer =)
 
  • #3
It is! I think I got it now, thanks!
 

Related to Normalization constant for orbital wave functions

What is the normalization constant for orbital wave functions?

The normalization constant for orbital wave functions is a mathematical factor that is used to ensure that the probability of finding an electron in a specific region of an atom is equal to 1. It is a crucial component of the Schrödinger equation, which describes the behavior of electrons in quantum mechanics.

Why is the normalization constant necessary in orbital wave functions?

The normalization constant is necessary in orbital wave functions because it ensures that the total probability of finding an electron somewhere in the atom is equal to 1. Without this constant, the probability could be greater than 1, which violates the laws of probability and makes the wave function physically meaningless.

How is the normalization constant calculated?

The normalization constant is calculated by taking the square root of the integral of the squared wave function over all space. This integral is also known as the probability density, and its value must be 1 for the wave function to be properly normalized.

What happens if the normalization constant is not included in the wave function?

If the normalization constant is not included in the wave function, the probability of finding an electron in a specific region of the atom may be greater than 1. This would violate the laws of probability and make the wave function physically meaningless.

Can the normalization constant be different for different types of wave functions?

Yes, the normalization constant can be different for different types of wave functions. This is because the shape and behavior of the wave function depend on the specific quantum numbers and energy levels of the electron, and these can vary for different types of orbitals.

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