Quantum Chemistry: approximations using trial functions

AI Thread Summary
The discussion revolves around solving a quantum chemistry problem involving a 3-D isotropic harmonic oscillator using a trial function e^αr^2. The original poster attempted the solution in Mathcad but encountered difficulties with their mathematical approach. They sought assistance to identify errors in their calculations, ultimately revealing that they had overlooked including the wave function in their equation. A participant provided the necessary correction, which led to the original poster successfully progressing in their solution. The interaction highlights the collaborative nature of problem-solving in quantum chemistry.
RubberBandit
Messages
5
Reaction score
0

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: 411
  • Equations 1.PNG
    Equations 1.PNG
    17.9 KB · Views: 451
  • Equations 2.PNG
    Equations 2.PNG
    5.8 KB · Views: 419
Physics news on Phys.org
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.
 
Thread 'Confusion regarding a chemical kinetics problem'
TL;DR Summary: cannot find out error in solution proposed. [![question with rate laws][1]][1] Now the rate law for the reaction (i.e reaction rate) can be written as: $$ R= k[N_2O_5] $$ my main question is, WHAT is this reaction equal to? what I mean here is, whether $$k[N_2O_5]= -d[N_2O_5]/dt$$ or is it $$k[N_2O_5]= -1/2 \frac{d}{dt} [N_2O_5] $$ ? The latter seems to be more apt, as the reaction rate must be -1/2 (disappearance rate of N2O5), which adheres to the stoichiometry of the...
I don't get how to argue it. i can prove: evolution is the ability to adapt, whether it's progression or regression from some point of view, so if evolution is not constant then animal generations couldn`t stay alive for a big amount of time because when climate is changing this generations die. but they dont. so evolution is constant. but its not an argument, right? how to fing arguments when i only prove it.. analytically, i guess it called that (this is indirectly related to biology, im...
Back
Top