October 24, 2021, 09:29:10 AM
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Topic: Hartree Fock Potential Energy Curve for Diatomic Molecules  (Read 745 times)

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Offline CompletelyIrrational

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Hartree Fock Potential Energy Curve for Diatomic Molecules
« on: February 24, 2021, 10:53:09 AM »
I am having a difficult time with understanding how a potential energy curve can be retrieved using the Hartree Fock method for diatomic molecules. I am looking for a source for this information.

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Offline Corribus

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Re: Hartree Fock Potential Energy Curve for Diatomic Molecules
« Reply #1 on: February 24, 2021, 01:24:11 PM »
Hard to know exactly what you're after. The obvious but maybe trivial answer is that the Hartree-Fock method seeks to approximately solve the Schrodinger equation using a simplified electronic wavefunction. As with any solution method, the Schrodinger equation provides the (in this case approximate) potential energy experienced by the nuclei and can be calculated as a function of nuclear separation. Energy versus nuclear separation provides a potential energy curve. The conceptual approach is no different from any other solution method - the difference is in the approximations that HF makes compared to other methods.

There are a number of good sources of information, some detailed, some more basic, on the HF method:

e.g., http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/hf-intro.pdf
What men are poets who can speak of Jupiter if he were like a man, but if he is an immense spinning sphere of methane and ammonia must be silent?  - Richard P. Feynman

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