Interaction of atoms
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Need help? You can get hints by clicking on the blue question mark.
Try to picture two atoms. What happens when the distance between these atoms decreases? Is there a preferred distance? And are there differences between elements?
With the help of computer chemical calculations, you can explore this yourself! That's how easy it is:
On this page you can investigate the interaction of any two (non-metal) elements.
Do you need more help? Then investigate the interaction of two chlorine atoms on this webpage.
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Here you can choose the atoms, whose interaction you want to investigate. You can choose two atoms of the same kind or two different elements.
"Calculate energy" is the key function of this webpage. Clicking on this button, you start the quantum chemical calculation for the structure that you have chosen above.
If you click on "reset structure" you get back to the initial state, in case you don't see any atoms anymore. Clicking on "Enter distances" allows you to put in different values for the distance between the atoms.
If you click on "reset structure" you get back to the initial state, in case you don't see any atoms anymore. Clicking on "Enter distances" allows you to put in different values for the distance between the atoms.
Here your results get animated. Looking at the structure and the graph both at the same time, it should make it easier to understand the reaction. However, this only makes sense, if you have already calculated some energy values... Auto-Calculation is deactivated initially - later you can use it to modify the distance automatically without having to choose it one at a time manually.
Energy: |
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In the table below you can see all the values that have already been calculated. Click at the top of the column to organize the table (e.g. from highest to lowest energy or distance)
Go back to the tutorial in case you need assistance with its handling.
Go back to the tutorial in case you need assistance with its handling.
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The graph displays the energy depending on the chosen distance between the atoms. Click on the points in the graph to be shown the corresponding structure. You can also zoom into the graph. Click on the home button on the top right corner to get back to the default view. If any further assistance is required, please go back to watching the Tutorial.
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Quantum chemistry program package ORCA: Neese, WIREs Comput. Mol. Sci. 2022, 12. Commercial use is not prohibited. ?
In the box above you can see the output-file of the quantum chemical calculation. There a lot of important information about the procedure of the calculation are presented - in case you want to know more about it, please go to the FAQs.