Normalization of Morse potential wavefunctions

In summary: The normalization constant is not chosen for convenience, it is chosen so that the wavefunction (mod) squared when integrated over all space yields unity.
  • #1
Malamala
308
27
Hello! I am trying to use the wavefunctions of a Morse potential as defined in the link provided. They define a parameter ##z## and the wavefunctions are in terms of z. In my particular case, given their definitions, I have ##\lambda = 132.19377##, ##a=1.318 A^{-1}## and ##R_e = 2.235 A##. I am not sure how to check the normalization of that function. Naively, I would expect to calculate:

$$\int_{z_i}^{z_f}{\psi_N(z)^2}dz$$

and this should be equal to one. However I am getting -263.388. For the limits of integration, I assume that ##z_i## corresponds to the case when ##R=0## i.e. ##z_i = 2\lambda e^{aR}= 5029.85## and ##z_f =0## i.e. when ##R = \infty##. I am pasting below the Mathematica code I am using for the calculations for reference:

Code:
lmbda0 = 132.19377;
a0 = 1.318;
Re0 = 2.235;
xe0 = a0*Re0;
n0 = 0;
alpha0 = 2 lmbda0 - 2 n0 - 1;

f[R_?NumericQ] := (Exp[0.5*(Log[n0!*alpha0] - Log[Gamma[2 lmbda0 - n0]]) + (lmbda0 - n0 - 0.5) Log[z] - 0.5 *z + Log[LaguerreL[n0, alpha0, z]]])^2;

Plot[f[z], {z, 411.145, 163.424}]

NIntegrate[f[z], {z, 500, 100}]

However, if I instead integrate

$$\int_{z_i}^{z_f}{\psi_N(z)^2/z}dz$$

I get one, as expected. Am I doing something wrong? Is the normalization defined differently? Or are my integration bounds wrong? I checked the formula on multiple websites and it seems to be correct, so I am not sure why I need to add by hand that ##1/z## Thank you!
 
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  • #2
You should not expect your naive assumption to work. The normalization is defined uniformly bover all space x. When you substitute for x you need to substitute for dx (in terms of dz and z ) as well. I think it will do what you need.
 
  • #3
hutchphd said:
You should not expect your naive assumption to work. The normalization is defined uniformly bover all space x. When you substitute for x you need to substitute for dx (in terms of dz and z ) as well. I think it will do what you need.
I am not sure I understand. If the function is defined in terms of ##z##, shouldn't the usual normalization formula in quantum mechanics work? How would I know what is the variable of integration in this case (##z##, ##x##, ##R## or something else)?
 
  • #4
The normalization constant is a convention chosen for convenience. We choose it so that the wavefunction (mod) squared when integrated over all space yields unity.
What is the "usual" normalization formula? What you are assuming does not yield consistent results.
 
  • #5
hutchphd said:
The normalization constant is a convention chosen for convenience. We choose it so that the wavefunction (mod) squared when integrated over all space yields unity.
What is the "usual" normalization formula? What you are assuming does not yield consistent results.
I thought that in QM, a given wavefunction is normalized if

$$\int_{-\infty}^{\infty}\psi(x)^*\psi(x)dx = 1$$

in our case ##x = z##, the boundaries are as I mentioned above and the function is real so we get just the square of the function. This is the formula I mentioned first above. And the normalization constant is specifically chosen such that this formula is fulfilled. I don't understand why it is wrong.
 
  • #6
Malamala said:
in our case x=z,
No. Please read the wikipedia article you quoted carefully.
 

FAQ: Normalization of Morse potential wavefunctions

What is the Morse potential?

The Morse potential is a mathematical function that is used to model the potential energy of a diatomic molecule as a function of the distance between its two atoms. It is named after physicist Philip Morse, who first introduced it in 1929.

Why is normalization of Morse potential wavefunctions important?

Normalization of wavefunctions is important because it ensures that the total probability of finding a particle in a given space is equal to 1. In the context of the Morse potential, normalization ensures that the wavefunction accurately represents the behavior of the molecule at all distances.

How is the normalization constant for the Morse potential wavefunction calculated?

The normalization constant for the Morse potential wavefunction is calculated by integrating the square of the wavefunction over all space and then taking the reciprocal of the square root of the result. This ensures that the total probability of finding the particle is equal to 1.

What are the boundary conditions for the Morse potential wavefunction?

The boundary conditions for the Morse potential wavefunction are that it must approach zero as the distance between the atoms approaches infinity, and it must be continuous and differentiable at all points.

How does the normalization of Morse potential wavefunctions impact the accuracy of the model?

The normalization of Morse potential wavefunctions is crucial for accurately modeling the behavior of diatomic molecules. Without proper normalization, the wavefunction may not accurately reflect the probability of finding the particle at different distances, leading to inaccurate predictions of the molecule's behavior.

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