Calculate Overlap of PZ Orbitals Dependent on Interatomic Distance

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Discussion Overview

The discussion centers on calculating the overlap of two pz orbitals as a function of interatomic distance. Participants explore methods for performing this calculation, including the use of overlap integrals and numerical approaches.

Discussion Character

  • Exploratory
  • Technical explanation
  • Mathematical reasoning

Main Points Raised

  • One participant suggests calculating the overlap integral to determine the overlap of the pz orbitals.
  • Another participant notes that while the orbitals are simple, the integral itself is not straightforward and may require numerical methods for evaluation.
  • A further comment indicates skepticism about the utility of analytical solutions due to their complexity, suggesting that numerical plotting may be more practical.
  • There is a question raised regarding the r-dependence of the orbitals, highlighting that pz orbitals primarily provide information about angular dependence (theta and phi) rather than radial distance.

Areas of Agreement / Disagreement

Participants express varying views on the best approach to calculate the overlap, with some advocating for numerical methods while others consider analytical solutions. The discussion remains unresolved regarding the most effective method to use.

Contextual Notes

Participants have not fully addressed the assumptions regarding the interatomic distance and its impact on the overlap calculation. There is also a lack of consensus on the necessity and feasibility of analytical versus numerical solutions.

fk08
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Hello,

i would like to calculate the overlap of two simple pz orbitals dependent on the interatomic distance.

how can i do that?

Thanks
 
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By calculating the overlap integral?
 
Simple orbitals, but not a completely simple integral ;)

If you get Int J Q Chem, you could use the formulas in http://www3.interscience.wiley.com/journal/109575518/abstract".
 
Last edited by a moderator:
alxm said:
Simple orbitals, but not a completely simple integral ;)

Good point. I sort of assumed that he/she would solve the integral numerically. Personally I rarely see any point in doing it analytically since the answer tends to be so complicated that you need to plot it in e.g. Matlab anyway to actually see what is going on.
 
What's the r-dependence of the orbitals? pz only gives information about the theta and phi dependence.
 

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