Avagadro Software and The Inversion Potential of Ammonia

In summary, the conversation is about using the software Avagadro to obtain a potential energy curve for ammonia inversion. The person is hoping to use this data to calculate energy eigenvalues for a physics paper. It is noted that Avagadro is a molecule editor and may not provide the desired information, and the suggestion is made to use a quantum chemistry program instead. The possibility of using plugins for potential energy data is also mentioned.
  • #1
kq6up
368
13
Would it be possible to get a 1 degree of freedom (the saddle line of the potential energy surface) potential energy curve from the inversion of Ammonia from the software Avagadro (I have just started playing with this software yesterday)? I am doing a physics paper for a graduate QM class, and I would like to try to calculate the energy eigenvalues by numeric methods using this data. Then compare with the measured microwave spectra.

Thanks,
KQ6UP
 
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  • #2
From what I understand, Avogadro is a molecule editor. As such, it won't give you a potential energy curve. You would have to use some quantum chemistry program, e.g. using density functional theory.
 
  • #3
Thanks,

Avagadro looks like it has plugins. Do any of these give potential energy data?

Thanks,
KQ6UP
 

1. What is Avagadro Software?

Avagadro Software is a computer program used for molecular modeling and visualization. It is commonly used by scientists to study the structure and properties of molecules.

2. How does Avagadro Software calculate the inversion potential of ammonia?

Avagadro Software uses quantum mechanical calculations to determine the inversion potential of ammonia. It takes into account the electronic and vibrational properties of the molecule to calculate the energy barrier for the inversion process.

3. What is the significance of the inversion potential of ammonia?

The inversion potential of ammonia is an important value in understanding the molecular structure and behavior of ammonia. It is a measure of the energy required for the nitrogen atom to flip from one side of the molecule to the other, and can provide insights into the molecule's reactivity and stability.

4. How can Avagadro Software be used to study the inversion potential of ammonia?

Avagadro Software allows scientists to build and manipulate molecular models of ammonia, and then calculate the inversion potential using quantum mechanical methods. This can provide valuable information for theoretical and experimental studies of ammonia.

5. Is Avagadro Software the only way to determine the inversion potential of ammonia?

No, there are other methods and software programs that can also be used to calculate the inversion potential of ammonia. However, Avagadro Software is a commonly used and reliable tool for this purpose.

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