Avagadro Software and The Inversion Potential of Ammonia

  • Thread starter kq6up
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  • #1
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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
 

Answers and Replies

  • #2
DrDu
Science Advisor
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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
368
13
Thanks,

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

Thanks,
KQ6UP
 

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