Interpreting Electron Density Definition

Click For Summary
SUMMARY

The discussion centers on the interpretation of the electron density definition as presented in the "Handbook of Molecular Physics and Quantum Chemistry." The equation for electron density, ##\rho (\textbf{r})=N \sum_{\sigma_1}^{\sigma_N} \idotsint_{\mathbb{R^3}} |\psi_V (\textbf{r}_1, \sigma_1;\dots ;\textbf{r}_N,\sigma_N)|^2 d^3\textbf{r}_2 \dots d^3\textbf{r}_N##, highlights the necessity of leaving at least one position variable un-integrated to maintain a function of position. Participants clarify that integrating all position variables would yield a scalar rather than a functional result, emphasizing the mathematical and physical implications of this approach.

PREREQUISITES
  • Understanding of quantum mechanics concepts, specifically wave functions.
  • Familiarity with the mathematical notation used in integrals and functions.
  • Knowledge of electron density and its significance in molecular physics.
  • Basic grasp of multivariable calculus, particularly integration techniques.
NEXT STEPS
  • Study the mathematical foundations of wave functions in quantum mechanics.
  • Learn about the physical interpretation of electron density in molecular systems.
  • Explore the implications of integrating functions in multiple dimensions.
  • Investigate examples of electron density calculations in computational chemistry software.
USEFUL FOR

Students and researchers in quantum chemistry, physicists focusing on molecular interactions, and anyone interested in the mathematical foundations of electron density interpretation.

Jan Wo
Messages
4
Reaction score
0
Hi
I'd like to ask you about interpretation of electron density definition. According to the "Handbook of Molecular Physics and Quantum Chemistry" it goes like:

##\rho (\textbf{r})=N \sum_{\sigma_1}^{\sigma_N} \idotsint_{\mathbb{R^3}} |\psi_V (\textbf{r}_1, \sigma_1;\dots ;\textbf{r}_N,\sigma_N)|^2 d^3\textbf{r}_2 \dots d^3\textbf{r}_N##

I know that my question may be a little imprecise so please - be patient. I'd like to know how to iterpret this definition. Why in the integral is only ##d^3\textbf{r}_2 \dots d^3\textbf{r}_N## but no ##d^3\textbf{r}_1d^3\textbf{r}_2 \dots d^3\textbf{r}_N##. How to explain this equation using physical viewpoint and how to explain it methematically ?

Feel free to add any helpful information to understand this definition.
Thanks in advance.
 
Physics news on Phys.org
Is your \rho(r) supposed to be \rho(r_1)?

You have to leave at least one position variable un-integrated if you want the result to be a function of position. I think that's why.
 
  • Like
Likes   Reactions: Jan Wo
Ok, thank you for answer.
I think this ##\rho(r)## should be ##\rho(r_1)##
Can you tell me how it works mathematically?
I need to have a function of position, I know that I can't to integrate every position (then it would be only a number). But how exactly it looks. Let's consider simple example of function ##f(x,y)## what would happen if I integrate it like this: ##\int f(x,y)dy=?##. The result for this example would be ##?=g(x)\times <number>##?
Is it true in general case?
Perhaps it is obvious but I really like to simplyfy everything and I'd like to be sure.
 

Similar threads

  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 2 ·
Replies
2
Views
2K
  • · Replies 2 ·
Replies
2
Views
2K
  • · Replies 3 ·
Replies
3
Views
4K
  • · Replies 1 ·
Replies
1
Views
2K
  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 6 ·
Replies
6
Views
4K
  • · Replies 28 ·
Replies
28
Views
7K
  • · Replies 10 ·
Replies
10
Views
2K
  • · Replies 175 ·
6
Replies
175
Views
27K