Help with a derivation from a paper (diatomic molecular potential)

In summary, the conversation discusses the calculation of the expectation value for a new variable, X(r), in between two wavefunctions of a diatomic molecular potential described by an anharmonic oscillator potential. The screenshot refers to equations 2, 4, and 5, and claims that X(r) can be written as a Taylor series, leading to equation 6. A reference to the original paper is provided.
  • #1
Malamala
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Hello! I am confused about the derivation in the screenshot below. This is in the context of a diatomic molecular potential, but the question is quite general. Say that the potential describing the interaction between 2 masses, as a function of the radius between them is given by the anharmonic oscillator potential in eq 4., where ##r_e## is the equilibrium separation. What I need is to calculate the expectation value of a new variable, ##X(r)## in between 2 wavefunctions of such a potential, eq. 2 (please ignore eq. 3 and most of the comments in the paragraph after, as they are not related to my question). They Taylor expand ##X(r)## as in eq. 5 and then they claim that from there it follows that ##X_\nu## (eq. 2) is given by eq. 6. Can someone help me understand how to go from eq. 2, 4 and 5 to eq. 6? Thank you!
Screenshot 2023-06-06 at 1.35.40 PM.png
 
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  • #2
Can you explain what is ##X(r)## and give a reference to the source from which you took the screenshot?
 
  • #3
div_grad said:
Can you explain what is ##X(r)## and give a reference to the source from which you took the screenshot?
X(r) can be any function of r (well any function that can be written as a Taylor series around some value). The original paper is this: https://www.sciencedirect.com/science/article/abs/pii/0022285279900602
 
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1. What is a diatomic molecular potential?

A diatomic molecular potential is a mathematical representation of the interaction between two atoms in a diatomic molecule. It describes the energy of the molecule as a function of the distance between the two atoms.

2. Why is it important to derive a diatomic molecular potential?

Deriving a diatomic molecular potential allows us to understand the behavior of diatomic molecules and predict their properties. This is crucial in fields such as chemistry and materials science, where diatomic molecules play a significant role.

3. What are the key steps in deriving a diatomic molecular potential?

The key steps in deriving a diatomic molecular potential include defining the potential energy function, determining the appropriate model for the molecule, and solving for the parameters of the potential using experimental data or theoretical calculations.

4. How is a diatomic molecular potential used in research?

A diatomic molecular potential is used in research to study the properties and behavior of diatomic molecules, such as their bond lengths, bond energies, and vibrational frequencies. It can also be used to simulate and predict the behavior of diatomic molecules in different environments.

5. Are there any limitations to using a diatomic molecular potential?

Yes, there are limitations to using a diatomic molecular potential. It is based on simplifying assumptions and may not accurately represent the behavior of more complex molecules. Additionally, it may not account for all possible factors that affect the molecule's energy, such as temperature and pressure.

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