Quantum Chemistry: approximations using trial functions

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Discussion Overview

The discussion revolves around the use of a trial function in the variational method for solving the quantum mechanical problem of a 3-D, spherically symmetric, isotropic harmonic oscillator. Participants are examining mathematical approaches and seeking assistance with specific calculations related to the Hamiltonian and wave function.

Discussion Character

  • Homework-related
  • Mathematical reasoning

Main Points Raised

  • A participant presents a homework problem involving a trial function e^αr^2 and seeks help with their calculations, mentioning two different methods attempted.
  • Another participant points out a missing wave function in the equation presented by the original poster, specifically after the potential energy term.
  • The original poster expresses gratitude for the correction and indicates that it resolved their issue.

Areas of Agreement / Disagreement

Participants generally agree on the correction provided, which helped the original poster. However, the broader discussion on the variational method and trial functions remains unresolved as no competing views or alternative methods are presented.

Contextual Notes

The discussion does not address potential limitations in the mathematical approach or assumptions made regarding the trial function or Hamiltonian.

Who May Find This Useful

Students and educators in quantum chemistry or related fields, particularly those interested in variational methods and trial functions.

RubberBandit
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Homework Statement


For a 3-D, spherically symmetric, isotropic harmonic oscillator, use a trial function e^αr^2 as a variational parameter.

The Hamiltonian as given by the book is attached, as are two files showing screenshots of my attempt at the solution in Mathcad.

I've tried it two ways. In addition to the method I've attached, in which I take the derivative with respect to r of (r^2*(d/dr function)), I also tried (d/dr function)*(r^2)(d/dr function). Neither have worked.

I'm just looking for another set of eyes to look over the math and see where I made an error. I have the solution (it's 3/2 (h/2∏)(k/μ)^1/2. I want to get to the solution myself, I've just been banging my head against this problem for hours now.

The mathcad attatchments are screenshots, so I hope they don't violate the "No scanned photos" policy.

Thanks for any help. :smile:
 

Attachments

  • Hamiltonian.PNG
    Hamiltonian.PNG
    1.1 KB · Views: 437
  • Equations 1.PNG
    Equations 1.PNG
    17.9 KB · Views: 476
  • Equations 2.PNG
    Equations 2.PNG
    5.8 KB · Views: 440
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In the first equation ("What I'm solving"), you forgot the wave function after the potential energy (just inside the last closing bracket):
$$
\frac{k}{2} r^2 e^{-\alpha r^2}
$$
 
Thank you!

Dr. Claude, thank you! That worked! I don't know how I kept missing that, but I did. Thanks for taking a look.
 
Glad to be of help.
 

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